RHODANINE

/static/temp/default.svg Search structure
Synonyms
UNII 7O50LKL2G8
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key KIWUVOGUEXMXSV-UHFFFAOYSA-N
Smiles O=C1CSC(=S)N1
InChI
InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H3NOS2
Molecular Weight 133.19
AlogP 0.94
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 86.49
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 7.0
Assay Description Organism Bioactivity Reference
Toxicity in ip dosed Mus musculus ddY (mouse) assessed as mortality after 1 to 7 days Mus musculus 311.03 mg.kg-1
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 4 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 375 mg/kg, ip after 4 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 3 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 3 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 mg/kg, ip after 3 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 375 mg/kg, ip after 3 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 350 mg/kg, ip after 3 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 3 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 2 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 2 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 350 mg/kg, ip after 2 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 mg/kg, ip after 2 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 2 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 375 mg/kg, ip after 2 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 1 day Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 1 day Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 mg/kg, ip after 1 day Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 375 mg/kg, ip after 1 day Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 350 mg/kg, ip after 1 day Mus musculus 20.0 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll b level at 3 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 4.8 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 1 day Mus musculus 80.0 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll b level at 5 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 5.08 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll b level at 3 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 1.44 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll b level at 1 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 2.41 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll a level at 3 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 14.1 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll a level at 5 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 14.1 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll a level at 1 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 6.76 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as chlorophyll a level at 3 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 2.09 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 7 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 mg/kg, ip after 7 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 7 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 350 mg/kg, ip after 7 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 7 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 375 mg/kg, ip after 7 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 6 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 6 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 350 mg/kg, ip after 6 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 mg/kg, ip after 6 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 6 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 375 mg/kg, ip after 6 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 5 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 mg/kg, ip after 5 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 5 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 375 mg/kg, ip after 5 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 350 mg/kg, ip after 5 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 400 mg/kg, ip after 5 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 4 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 4 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 350 mg/kg, ip after 4 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 mg/kg, ip after 4 days Mus musculus 80.0 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as total chlorophyll level at 5 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 19.17 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as total chlorophyll level at 3 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 19.19 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as total chlorophyll level at 1 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 9.16 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as total chlorophyll level at 3 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 3.52 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as root growth at 3 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 46.0 mm
Growth inhibition of Brassica rapa subsp. oleifera assessed as root growth at 5 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 42.5 mm
Growth inhibition of Brassica rapa subsp. oleifera assessed as root growth at 1 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 38.7 mm
Growth inhibition of Brassica rapa subsp. oleifera assessed as root growth at 3 x 10'-4 M after 7 days Brassica rapa subsp. oleifera 11.3 mm
Antifungal activity against Fusarium oxysporum OPS 118 after 7 days by agar dilution method Fusarium oxysporum 800.0 ug.mL-1
Antifungal activity against Wickerhamomyces anomalus OPS 308 after 7 days by agar dilution method Wickerhamomyces anomalus 400.0 ug.mL-1
Antifungal activity against Penicillium expansum IFO 8800 after 7 days by agar dilution method Penicillium expansum 1000.0 ug.mL-1
Antifungal activity against Candida albicans ATCC 10231 after 7 days by agar dilution method Candida albicans 800.0 ug.mL-1
Antifungal activity against Trichophyton mentagrophytes IFO 32412 after 7 days by agar dilution method Trichophyton mentagrophytes 200.0 ug.mL-1
Antifungal activity against Aspergillus niger ATCC 16404 after 7 days by agar dilution method Aspergillus niger 800.0 ug.mL-1
Insecticidal activity against Musca domestica (house fly) assessed as mortality at 5 ug/insect after 24 hr Musca domestica 0.0 %
Insecticidal activity against Culex pipiens pallens (mosquito) assessed as mortality at 5 ug/insect after 24 hr Culex pipiens pallens 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL224633
FDA SRS 7O50LKL2G8
PubChem 1201546
SureChEMBL SCHEMBL55625
ZINC ZINC03875936
CONTENTS