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 KKASGUHLXWAKEZ-UHFFFAOYSA-N
Smiles CCCN=C=S
InChI
InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H7NS
Molecular Weight 101.17
AlogP 1.89
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 44.45
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 6.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate at 5 ug/mL (vapor concentration in the air, weight/volume) at 25 +/- 2 degC measured after 72 hr Meloidogyne javanica 40.23 %
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate at 5 ug/mL (vapor concentration in the air, weight/volume) at 25 +/- 2 degC measured after 48 hr Meloidogyne javanica 21.53 %
Growth inhibition of Pectobacterium carotovorum at 100 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 90.65 %
Growth inhibition of Pectobacterium carotovorum at 80 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 85.97 %
Growth inhibition of Pectobacterium carotovorum at 50 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 76.26 %
Growth inhibition of Pectobacterium carotovorum at 20 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 47.04 %
Growth inhibition of Pectobacterium carotovorum at 10 ug/ml after 12 hr by turbidometric analysis Pectobacterium carotovorum 29.04 %
Antifungal activity against Rhizoctonia solani after 24 to 28 min by growth rate method Rhizoctonia solani 11.97 ug.mL-1
Growth inhibition of Rhizoctonia solani at 300 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 93.71 %
Growth inhibition of Rhizoctonia solani at 5 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 21.36 %
Growth inhibition of Rhizoctonia solani at 100 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 84.25 %
Growth inhibition of Rhizoctonia solani at 50 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 67.98 %
Growth inhibition of Rhizoctonia solani at 10 ug/ml after 24 to 28 min by growth rate method Rhizoctonia solani 50.13 %
1-octanol-water partition coefficient, log P of the compound by shake flask method None 2.15
Antibacterial activity against Pectobacterium carotovorum after 12 hr by turbidometric analysis Pectobacterium carotovorum 20.65 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2251726
PubChem 69403
SureChEMBL SCHEMBL330716
ZINC ZINC01845905