EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JZ4UXQ8B8U
EPA CompTox	DTXSID40202526

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JZ4UXQ8B8U

EPA CompTox

DTXSID40202526


InChI Key	BLEJJILOVWBLBZ-UHFFFAOYSA-N
Smiles	CSc1ncnc2c1cn[nH]2
InChI	InChI=1S/C6H6N4S/c1-11-6-4-2-9-10-5(4)7-3-8-6/h2-3H,1H3,(H,7,8,9,10)

InChI Key

BLEJJILOVWBLBZ-UHFFFAOYSA-N

Smiles

CSc1ncnc2c1cn[nH]2

InChI

InChI=1S/C6H6N4S/c1-11-6-4-2-9-10-5(4)7-3-8-6/h2-3H,1H3,(H,7,8,9,10)

Property Name	Value
Molecular Formula	C6H6N4S1
Molecular Weight	166.03
AlogP	1.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	54.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H6N4S1

Molecular Weight

166.03

AlogP

1.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

54.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5418-10-0
NORMAN SUSDAT
FDA SRS	JZ4UXQ8B8U
PubChem	79452
ChemSpider	71769.0

Resources

Reference

CAS NUMBER

5418-10-0

NORMAN SUSDAT

FDA SRS

JZ4UXQ8B8U

PubChem

79452

ChemSpider

71769.0

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-(METHYLTHIO)-1H-PYRAZOLO(3,4-D)PYRIMIDINE

Structure

Physicochemical Descriptors

Cross References