UNII YX8TAO9O90
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 ABNDFSOIUFLJAH-UHFFFAOYSA-N
Smiles N#CSCc1ccccc1
InChI
InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7NS
Molecular Weight 149.21
AlogP 2.31
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 49.09
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate compound treated as vapor at 25 +/- 2 degC Meloidogyne javanica 8.71 ug ml-1 Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate compound treated as vapor at 25 +/- 2 degC Meloidogyne javanica 4.64 ug.mL-1
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 66.36 %
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 30.14 %

Cross References

Resources Reference
ChEMBL CHEMBL2251721
FDA SRS YX8TAO9O90
PubChem 18170
SureChEMBL SCHEMBL129196
ZINC ZINC01529490