EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H6VO42F2B4
EPA CompTox	DTXSID10159735

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H6VO42F2B4

EPA CompTox

DTXSID10159735


InChI Key	FKNLHKZVRQVEFF-UHFFFAOYSA-N
Smiles	CNC(=S)C#N
InChI	InChI=1S/C3H4N2S/c1-5-3(6)2-4/h1H3,(H,5,6)

InChI Key

FKNLHKZVRQVEFF-UHFFFAOYSA-N

Smiles

CNC(=S)C#N

InChI

InChI=1S/C3H4N2S/c1-5-3(6)2-4/h1H3,(H,5,6)

Property Name	Value
Molecular Formula	C3H4N2S1
Molecular Weight	100.01
AlogP	0.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	35.82
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C3H4N2S1

Molecular Weight

100.01

AlogP

0.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

35.82

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	13621-47-1
NORMAN SUSDAT
FDA SRS	H6VO42F2B4
PubChem	2733318
ChemSpider	2015120.0

Resources

Reference

CAS NUMBER

13621-47-1

NORMAN SUSDAT

FDA SRS

H6VO42F2B4

PubChem

2733318

ChemSpider

2015120.0

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

CYANO-N-METHYLTHIOFORMAMIDE

Structure

Physicochemical Descriptors

Cross References