EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y9IXO9SXIQ
EPA CompTox	DTXSID90967032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y9IXO9SXIQ

EPA CompTox

DTXSID90967032


InChI Key	GCSCENSWKWQJQG-UHFFFAOYSA-N
Smiles	Cc1c(sc(N)c1C#N)C#N
InChI	InChI=1S/C7H5N3S/c1-4-5(2-8)7(10)11-6(4)3-9/h10H2,1H3

InChI Key

GCSCENSWKWQJQG-UHFFFAOYSA-N

Smiles

Cc1c(sc(N)c1C#N)C#N

InChI

InChI=1S/C7H5N3S/c1-4-5(2-8)7(10)11-6(4)3-9/h10H2,1H3

Property Name	Value
Molecular Formula	C7H5N3S1
Molecular Weight	163.02
AlogP	1.38
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	73.6
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H5N3S1

Molecular Weight

163.02

AlogP

1.38

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

73.6

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	52603-48-2
NORMAN SUSDAT
FDA SRS	Y9IXO9SXIQ
PubChem	819555
ChemSpider	716040.0

Resources

Reference

CAS NUMBER

52603-48-2

NORMAN SUSDAT

FDA SRS

Y9IXO9SXIQ

PubChem

819555

ChemSpider

716040.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2,4-THIOPHENEDICARBONITRILE, 5-AMINO-3-METHYL-

Structure

Physicochemical Descriptors

Cross References