EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CF7ZUA2CZE
EPA CompTox	DTXSID20232927

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CF7ZUA2CZE

EPA CompTox

DTXSID20232927


InChI Key	FOKRXEOEPBXDII-UHFFFAOYSA-N
Smiles	CCC1(C(=O)NC(=S)NC1=O)c1ccc(C)cc1
InChI	InChI=1S/C13H14N2O2S/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)

InChI Key

FOKRXEOEPBXDII-UHFFFAOYSA-N

Smiles

CCC1(C(=O)NC(=S)NC1=O)c1ccc(C)cc1

InChI

InChI=1S/C13H14N2O2S/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)

Property Name	Value
Molecular Formula	C13H14N2O2S1
Molecular Weight	262.08
AlogP	2.85
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	65.18
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H14N2O2S1

Molecular Weight

262.08

AlogP

2.85

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

65.18

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	84030-12-6
NORMAN SUSDAT
FDA SRS	CF7ZUA2CZE
PubChem	2724150
ChemSpider	2006309.0

Resources

Reference

CAS NUMBER

84030-12-6

NORMAN SUSDAT

FDA SRS

CF7ZUA2CZE

PubChem

2724150

ChemSpider

2006309.0

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

5-ETHYLDIHYDRO-2-THIOXO-5-(P-TOLYL)PYRIMIDINE-4,6(1H,5H)-DIONE

Structure

Physicochemical Descriptors

Cross References