EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9SGY74L2GT
EPA CompTox	DTXSID40185300

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9SGY74L2GT

EPA CompTox

DTXSID40185300


InChI Key	FWUKTPVTANTBJJ-UHFFFAOYSA-N
Smiles	Cc1ncc(CNC=S)c(N)n1
InChI	InChI=1S/C7H10N4S/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H,9,12)(H2,8,10,11)

InChI Key

FWUKTPVTANTBJJ-UHFFFAOYSA-N

Smiles

Cc1ncc(CNC=S)c(N)n1

InChI

InChI=1S/C7H10N4S/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H,9,12)(H2,8,10,11)

Property Name	Value
Molecular Formula	C7H10N4S1
Molecular Weight	182.06
AlogP	0.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	64.89
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H10N4S1

Molecular Weight

182.06

AlogP

0.66

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

64.89

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	31375-20-9
NORMAN SUSDAT
FDA SRS	9SGY74L2GT
PubChem	16205059
ChemSpider	17333310.0

Resources

Reference

CAS NUMBER

31375-20-9

NORMAN SUSDAT

FDA SRS

9SGY74L2GT

PubChem

16205059

ChemSpider

17333310.0

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

N-((4-AMINO-2-METHYL-5-PYRIMIDYL)METHYL)THIOFORMAMIDE

Structure

Physicochemical Descriptors

Cross References