3-METHOXYBENXYL ISOTHIOCYANATE

/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 SSSDJJXWAVRNCM-UHFFFAOYSA-N
Smiles COc1cccc(CN=C=S)c1
InChI
InChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-10-7-12/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9NOS
Molecular Weight 179.24
AlogP 2.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 53.68
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Antiparasitic activity against Verticillium dahliae assessed as culture diameter after 24 hr Verticillium dahliae 100.0 ug.mL-1
Antiparasitic activity against Pythium irregulare assessed as culture morality after 24 hr Pythium irregulare 50.0 ug.mL-1
Antiparasitic activity against Verticillium dahliae assessed as culture diameter at 0.2 mg/ml after 24 hr Verticillium dahliae 69.0 %
Antiparasitic activity against Verticillium dahliae assessed as culture diameter at 0.1 mg/ml after 24 hr Verticillium dahliae 50.0 %
Antiparasitic activity against Verticillium dahliae assessed as culture diameter at 0.08 mg/ml after 24 hr Verticillium dahliae 7.0 %
Antiparasitic activity against Verticillium dahliae assessed as culture diameter at 0.05 mg/ml after 24 hr Verticillium dahliae 19.0 %
Antiparasitic activity against Verticillium dahliae assessed as culture diameter at 0.03 mg/ml after 24 hr Verticillium dahliae 0.0 %
Antiparasitic activity against Verticillium dahliae assessed as culture diameter at 0.02 mg/ml after 24 hr Verticillium dahliae 0.0 %
Antiparasitic activity against Verticillium dahliae assessed as culture diameter at 0.01 mg/ml after 24 hr Verticillium dahliae 0.0 %
Antiparasitic activity against Verticillium dahliae assessed as culture diameter at 0.005 mg/ml after 24 hr Verticillium dahliae 0.0 %
Antiparasitic activity against Verticillium dahliae assessed as culture diameter at 0.001 mg/ml after 24 hr Verticillium dahliae 0.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.2 mg/ml after 24 hr Pythium irregulare 88.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.15 mg/ml after 24 hr Pythium irregulare 88.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.1 mg/ml after 24 hr Pythium irregulare 63.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.075 mg/ml after 24 hr Pythium irregulare 56.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.05 mg/ml after 24 hr Pythium irregulare 54.0 %
Antiparasitic activity against Pythium irregulare assessed as culture diameter at 0.025 mg/ml after 24 hr Pythium irregulare 0.0 %
Antiparasitic activity against Meloidogyne hapla J2 assessed as larvicidal activity for 24 hr measured after replacement with water Meloidogyne hapla 3.0 ug.mL-1
Antiparasitic activity against Meloidogyne hapla J2 assessed as larvicidal activity after 24 hr Meloidogyne hapla 2.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2228957
PubChem 126512
SureChEMBL SCHEMBL1551644
ZINC ZINC02528113
CONTENTS