EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40191209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40191209


InChI Key	SBHVIWWABYNDCX-UHFFFAOYSA-N
Smiles	Cc1csc(n1)N1CCCC1=O
InChI	InChI=1S/C8H10N2OS/c1-6-5-12-8(9-6)10-4-2-3-7(10)11/h5H,2-4H2,1H3

InChI Key

SBHVIWWABYNDCX-UHFFFAOYSA-N

Smiles

Cc1csc(n1)N1CCCC1=O

InChI

InChI=1S/C8H10N2OS/c1-6-5-12-8(9-6)10-4-2-3-7(10)11/h5H,2-4H2,1H3

Property Name	Value
Molecular Formula	C8H10N2O1S1
Molecular Weight	182.05
AlogP	1.58
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	33.2
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H10N2O1S1

Molecular Weight

182.05

AlogP

1.58

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

33.2

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	37762-97-3
NORMAN SUSDAT
PubChem	3015940
ChemSpider	2283977.0

Resources

Reference

CAS NUMBER

37762-97-3

NORMAN SUSDAT

PubChem

3015940

ChemSpider

2283977.0

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-(4-METHYLTHIAZOL-2-YL)PYRROLIDIN-2-ONE

Structure

Physicochemical Descriptors

Cross References