3-METHYL-RHODANINE

/static/temp/default.svg Search structure
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 JKLZCQWVERBDEZ-UHFFFAOYSA-N
Smiles CN1C(=O)CSC1=S
InChI
InChI=1S/C4H5NOS2/c1-5-3(6)2-8-4(5)7/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5NOS2
Molecular Weight 147.22
AlogP 1.15
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 77.7
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 8.0
Assay Description Organism Bioactivity Reference
Toxicity in ip dosed Mus musculus ddY (mouse) assessed as mortality after 1 to 7 days Mus musculus 255.27 mg.kg-1
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 225 mg/kg, ip after 3 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 200 mg/kg, ip after 3 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 250 mg/kg, ip after 3 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 3 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 3 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 mg/kg, ip after 3 days Mus musculus 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 200 mg/kg, ip after 2 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 225 mg/kg, ip after 2 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 250 mg/kg, ip after 2 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 2 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 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 60.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 225 mg/kg, ip after 1 day Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 200 mg/kg, ip after 1 day Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 250 mg/kg, ip after 1 day Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 1 day Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 1 day Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 mg/kg, ip after 1 day Mus musculus 60.0 %
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 4.67 %
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 4.44 %
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 3.53 %
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 4.85 %
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 15.09 %
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 14.2 %
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 15.61 %
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 10.77 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 200 mg/kg, ip after 7 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 225 mg/kg, ip after 7 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 250 mg/kg, ip after 7 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 7 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 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 7 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 225 mg/kg, ip after 6 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 200 mg/kg, ip after 6 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 250 mg/kg, ip after 6 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 6 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 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 100.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 225 mg/kg, ip after 5 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 200 mg/kg, ip after 5 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 250 mg/kg, ip after 5 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 mg/kg, ip after 5 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 325 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 5 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 225 mg/kg, ip after 4 days Mus musculus 20.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 200 mg/kg, ip after 4 days Mus musculus 0.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 250 mg/kg, ip after 4 days Mus musculus 40.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 300 mg/kg, ip after 4 days Mus musculus 80.0 %
Toxicity in Mus musculus ddY (mouse) assessed as mortality at 275 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 100.0 %
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 18.62 %
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 19.75 %
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 20.44 %
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 14.29 %
Growth inhibition of Brassica rapa subsp. oleifera assessed as root growth at 3 x 10'-5 M after 7 days Brassica rapa subsp. oleifera 56.2 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 53.9 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 52.7 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 37.5 mm

Cross References

Resources Reference
ChEMBL CHEMBL224043
PubChem 72900
SureChEMBL SCHEMBL181527
ZINC ZINC01235917
CONTENTS