METHYLISOTHIOCYANATE

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Synonyms
Molecule Category Free-form
UNII RWE2M5YDW1
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 LGDSHSYDSCRFAB-UHFFFAOYSA-N
Smiles CN=C=S
InChI
InChI=1S/C2H3NS/c1-3-2-4/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C2H3NS
Molecular Weight 73.12
AlogP 1.01
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 44.45
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 4.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Meloidogyne incognita (root-knot nematode) juveniles J2 assessed as paralysis after 1 day Meloidogyne incognita 7.86 ug.mL-1
Nematicidal activity against Meloidogyne incognita (root-knot nematode) juveniles J2 assessed as paralysis after 1 hr Meloidogyne incognita 10.0 ug.mL-1
In vivo antifungal Sclerotinia sclerotiorum in Pepper (Capsicum annuum L. cv. Sera Demre) assessed as inhibition of mycelial growth in volatile phase at 292 umol/L measured after 10 to 14 weeks Sclerotinia sclerotiorum 85.0 %
In vivo antifungal Sclerotinia sclerotiorum in Pepper (Capsicum annuum L. cv. Sera Demre) assessed as inhibition of mycelial growth in volatile phase at 146 umol/L measured after 10 to 14 weeks Sclerotinia sclerotiorum 55.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 1460 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 67.5 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 732 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 35.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 146 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 30.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of carpogenic germination in volatile phase at 73 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 30.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as sclerotial viability measured at 20 degC after 5 days Sclerotinia sclerotiorum 336000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 79000.0 nM
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase measured at 20 degC after 5 days Sclerotinia sclerotiorum 168000.0 nM
Fungitoxic activity in Sclerotinia sclerotiorum assessed as viability in volatile phase at 731 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 4387 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Fungitoxic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 1024 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 732 umol/l measured at 20 degC after 5 days relative to control Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 1462 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 731 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 439 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 66.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 146 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 6.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of germination in volatile phase at 73 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 0.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 4387 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 2924 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 81.2 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 1462 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 54.7 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 1316 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 18.2 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in contact phase at 1024 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 10.8 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 1460 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 1024 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 732 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 100.0 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 146 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 55.3 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth in volatile phase at 73 umol/l measured at 20 degC after 5 days Sclerotinia sclerotiorum 34.7 %
Growth inhibition of Pectobacterium carotovorum at 100 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 81.33 %
Growth inhibition of Pectobacterium carotovorum at 80 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 71.5 %
Growth inhibition of Pectobacterium carotovorum at 50 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 61.11 %
Growth inhibition of Pectobacterium carotovorum at 20 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 29.93 %
Growth inhibition of Pectobacterium carotovorum at 10 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 10.88 %
Antifungal activity against Rhizoctonia solani after 24 to 28 min by growth rate method Rhizoctonia solani 12.33 ug.mL-1
Growth inhibition of Rhizoctonia solani at 100 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 84.64 %
Growth inhibition of Rhizoctonia solani at 50 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 77.45 %
Growth inhibition of Rhizoctonia solani at 25 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 66.34 %
Growth inhibition of Rhizoctonia solani at 15 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 49.67 %
Growth inhibition of Rhizoctonia solani at 10 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 41.5 %
1-octanol-water partition coefficient, log P of the compound by shake flask method None 1.13
Antibacterial activity against Pectobacterium carotovorum after 12 hr by turbidometric analysis Pectobacterium carotovorum 38.24 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL396000
FDA SRS RWE2M5YDW1
PubChem 11167
SureChEMBL SCHEMBL3152
CONTENTS