EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	915LI10XR7
EPA CompTox	DTXSID00202188

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

915LI10XR7

EPA CompTox

DTXSID00202188


InChI Key	XGAVQYNYNMJURR-UHFFFAOYSA-N
Smiles	CC(=O)N1CCNC1=S
InChI	InChI=1S/C5H8N2OS/c1-4(8)7-3-2-6-5(7)9/h2-3H2,1H3,(H,6,9)

InChI Key

XGAVQYNYNMJURR-UHFFFAOYSA-N

Smiles

CC(=O)N1CCNC1=S

InChI

InChI=1S/C5H8N2OS/c1-4(8)7-3-2-6-5(7)9/h2-3H2,1H3,(H,6,9)

Property Name	Value
Molecular Formula	C5H8N2O1S1
Molecular Weight	144.04
AlogP	0.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.67
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H8N2O1S1

Molecular Weight

144.04

AlogP

0.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.67

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	5391-52-6
NORMAN SUSDAT
FDA SRS	915LI10XR7
PubChem	1540450
ChemSpider	1260807.0

Resources

Reference

CAS NUMBER

5391-52-6

NORMAN SUSDAT

FDA SRS

915LI10XR7

PubChem

1540450

ChemSpider

1260807.0

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-ACETYLIMIDAZOLIDINETHIONE

Structure

Physicochemical Descriptors

Cross References