EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90179274

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90179274


InChI Key	SXRSXYWROQWSGJ-UHFFFAOYSA-N
Smiles	O=c1[nH]c(=S)nc2[nH][nH]cc12
InChI	InChI=1S/C5H4N4OS/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

InChI Key

SXRSXYWROQWSGJ-UHFFFAOYSA-N

Smiles

O=c1[nH]c(=S)nc2[nH][nH]cc12

InChI

InChI=1S/C5H4N4OS/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

Property Name	Value
Molecular Formula	C5H4N4O1S1
Molecular Weight	168.01
AlogP	0.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Polar Surface Area	77.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H4N4O1S1

Molecular Weight

168.01

AlogP

0.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Polar Surface Area

77.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	24521-76-4
NORMAN SUSDAT
PubChem	3034349
ChemSpider	2298827.0

Resources

Reference

CAS NUMBER

24521-76-4

NORMAN SUSDAT

PubChem

3034349

ChemSpider

2298827.0

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

1,5,6,7-TETRAHYDRO-6-THIOXO-4H-PYRAZOLO(3,4-D)PYRIMIDIN-4-ONE

Structure

Physicochemical Descriptors

Cross References