EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7BLS3E7UN0
EPA CompTox	DTXSID20208061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7BLS3E7UN0

EPA CompTox

DTXSID20208061


InChI Key	USBNVICEAWQVGN-UHFFFAOYSA-N
Smiles	Cc1cccc(n1)C(=S)N
InChI	InChI=1S/C7H8N2S/c1-5-3-2-4-6(9-5)7(8)10/h2-4H,1H3,(H2,8,10)

InChI Key

USBNVICEAWQVGN-UHFFFAOYSA-N

Smiles

Cc1cccc(n1)C(=S)N

InChI

InChI=1S/C7H8N2S/c1-5-3-2-4-6(9-5)7(8)10/h2-4H,1H3,(H2,8,10)

Property Name	Value
Molecular Formula	C7H8N2S1
Molecular Weight	152.04
AlogP	1.65
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	36.74
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8N2S1

Molecular Weight

152.04

AlogP

1.65

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

36.74

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	5933-30-2
NORMAN SUSDAT
FDA SRS	7BLS3E7UN0
PubChem	2784964
ChemSpider	2064871.0

Resources

Reference

CAS NUMBER

5933-30-2

NORMAN SUSDAT

FDA SRS

7BLS3E7UN0

PubChem

2784964

ChemSpider

2064871.0

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

6-METHYLPICOLINIC ACID-THIOAMIDE

Structure

Physicochemical Descriptors

Cross References