EcoDrugPlus


Synonyms	Methylisothiocyanate
Molecule Category	Free-form
UNII	RWE2M5YDW1
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

Methylisothiocyanate

Molecule Category

Free-form

UNII

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	LGDSHSYDSCRFAB-UHFFFAOYSA-N
Smiles	CN=C=S
InChI	InChI=1S/C2H3NS/c1-3-2-4/h1H3

InChI Key

LGDSHSYDSCRFAB-UHFFFAOYSA-N

Smiles

CN=C=S

InChI

InChI=1S/C2H3NS/c1-3-2-4/h1H3

Property Name	Value
Molecular Formula	C2H3NS
Molecular Weight	73.12
AlogP	1.01
Hydrogen Bond Acceptor	2.0
Polar Surface Area	44.45
Heavy Atoms	4.0

Property Name

Value

Molecular Formula

C2H3NS

Molecular Weight

73.12

AlogP

1.01

Hydrogen Bond Acceptor

2.0

Polar Surface Area

44.45

Heavy Atoms

4.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Sclerotinia sclerotiorum	79000-336000	-	-	-	0-100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Sclerotinia sclerotiorum

79000-336000

0-100

Resources	Reference
ChEMBL	CHEMBL396000
FDA SRS	RWE2M5YDW1
PubChem	11167
SureChEMBL	SCHEMBL3152

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

METHYLISOTHIOCYANATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References