EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4PTJ2L6VXQ
EPA CompTox	DTXSID7063633

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4PTJ2L6VXQ

EPA CompTox

DTXSID7063633


InChI Key	DRSFFSGDEDDDFA-UHFFFAOYSA-N
Smiles	O=C1NCCC(=S)N1
InChI	InChI=1S/C4H6N2OS/c7-4-5-2-1-3(8)6-4/h1-2H2,(H2,5,6,7,8)

InChI Key

DRSFFSGDEDDDFA-UHFFFAOYSA-N

Smiles

O=C1NCCC(=S)N1

InChI

InChI=1S/C4H6N2OS/c7-4-5-2-1-3(8)6-4/h1-2H2,(H2,5,6,7,8)

Property Name	Value
Molecular Formula	C4H6N2O1S1
Molecular Weight	130.02
AlogP	0.63
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	44.95
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H6N2O1S1

Molecular Weight

130.02

AlogP

0.63

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

44.95

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	4874-14-0
NORMAN SUSDAT
FDA SRS	4PTJ2L6VXQ
PubChem	3034151
ChemSpider	2298659.0

Resources

Reference

CAS NUMBER

4874-14-0

NORMAN SUSDAT

FDA SRS

4PTJ2L6VXQ

PubChem

3034151

ChemSpider

2298659.0

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(1H)-PYRIMIDINONE, TETRAHYDRO-4-THIOXO-

Structure

Physicochemical Descriptors

Cross References