EcoDrugPlus


Synonyms	Thiophanate Methyl Thiophanate-Methyl
Molecule Category	Free-form
UNII	K4N81R84L8
EPA CompTox	DTXSID1024338
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 ...

Synonyms

Thiophanate Methyl

Thiophanate-Methyl

Molecule Category

Free-form

UNII

K4N81R84L8

EPA CompTox

DTXSID1024338

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 ...


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)

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)

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

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

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

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bionectria ochroleuca

31-69.3

Thanatephorus cucumeris

34.21

Resources	Reference
CAS NUMBER	23564-05-8
ChEMBL	CHEMBL487187
FDA SRS	K4N81R84L8
PubChem	3032791
ZINC	ZINC03872305

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THIOPHANATE METHYL

Structure

Physicochemical Descriptors

Pharmacology

Cross References