EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HTF7HM3GAS
EPA CompTox	DTXSID2062242

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HTF7HM3GAS

EPA CompTox

DTXSID2062242


InChI Key	KPIIGXWUNXGGCP-UHFFFAOYSA-N
Smiles	C1=CN=CC=C1C(=S)N
InChI	InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)

InChI Key

KPIIGXWUNXGGCP-UHFFFAOYSA-N

Smiles

C1=CN=CC=C1C(=S)N

InChI

InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)

Property Name	Value
Molecular Formula	C6H6N2S1
Molecular Weight	138.03
AlogP	0.72
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	38.91
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H6N2S1

Molecular Weight

138.03

AlogP

0.72

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

38.91

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	2196-13-6
NORMAN SUSDAT
FDA SRS	HTF7HM3GAS
PubChem	2723788
ChemSpider	2005979.0

Resources

Reference

CAS NUMBER

2196-13-6

NORMAN SUSDAT

FDA SRS

HTF7HM3GAS

PubChem

2723788

ChemSpider

2005979.0

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

4-PYRIDINECARBOTHIOAMIDE

Structure

Physicochemical Descriptors

Cross References