THIOPHANATE METHYL

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Synonyms
Molecule Category Free-form
UNII K4N81R84L8
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 QGHREAKMXXNCOA-UHFFFAOYSA-N
Smiles COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChI
InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N4O4S2
Molecular Weight 342.39
AlogP 3.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 164.9
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bionectria ochroleuca
- - - - 31-69.3
Thanatephorus cucumeris
- - - - 34.21

Cross References

Resources Reference
ChEMBL CHEMBL487187
FDA SRS K4N81R84L8
PubChem 3032791
ZINC ZINC03872305
CONTENTS