EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6A0HXX0753
EPA CompTox	DTXSID9063536

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6A0HXX0753

EPA CompTox

DTXSID9063536


InChI Key	XQWBMZWDJAZPPX-UHFFFAOYSA-N
Smiles	NC(=S)c1cccnc1
InChI	InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

InChI Key

XQWBMZWDJAZPPX-UHFFFAOYSA-N

Smiles

NC(=S)c1cccnc1

InChI

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

Property Name	Value
Molecular Formula	C6H6N2S1
Molecular Weight	138.03
AlogP	1.34
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	36.74
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H6N2S1

Molecular Weight

138.03

AlogP

1.34

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

36.74

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	4621-66-3
NORMAN SUSDAT
FDA SRS	6A0HXX0753
PubChem	737155
ChemSpider	644219.0

Resources

Reference

CAS NUMBER

4621-66-3

NORMAN SUSDAT

FDA SRS

6A0HXX0753

PubChem

737155

ChemSpider

644219.0

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

3-PYRIDINECARBOTHIOAMIDE

Structure

Physicochemical Descriptors

Cross References