EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KY5XYP4J4Y
EPA CompTox	DTXSID30206119

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KY5XYP4J4Y

EPA CompTox

DTXSID30206119


InChI Key	UYHSQVMHSFXUOA-UHFFFAOYSA-N
Smiles	CSc1nccc(=O)[nH]1
InChI	InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)

InChI Key

UYHSQVMHSFXUOA-UHFFFAOYSA-N

Smiles

CSc1nccc(=O)[nH]1

InChI

InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)

Property Name	Value
Molecular Formula	C5H6N2O1S1
Molecular Weight	142.02
AlogP	0.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.01
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H6N2O1S1

Molecular Weight

142.02

AlogP

0.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

46.01

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	5751-20-2
NORMAN SUSDAT
FDA SRS	KY5XYP4J4Y
PubChem	79823
ChemSpider	72116.0

Resources

Reference

CAS NUMBER

5751-20-2

NORMAN SUSDAT

FDA SRS

KY5XYP4J4Y

PubChem

79823

ChemSpider

72116.0

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...

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Last update: Monday, 3 November 2025

2-(METHYLTHIO)-1H-PYRIMIDIN-4-ONE

Structure

Physicochemical Descriptors

Cross References