EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GZ8GQB4UNP
EPA CompTox	DTXSID80210226

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GZ8GQB4UNP

EPA CompTox

DTXSID80210226


InChI Key	JBUCYVMFLWLDIO-UHFFFAOYSA-N
Smiles	CC(C)Cc1nc(C)cs1
InChI	InChI=1S/C8H13NS/c1-6(2)4-8-9-7(3)5-10-8/h5-6H,4H2,1-3H3

InChI Key

JBUCYVMFLWLDIO-UHFFFAOYSA-N

Smiles

CC(C)Cc1nc(C)cs1

InChI

InChI=1S/C8H13NS/c1-6(2)4-8-9-7(3)5-10-8/h5-6H,4H2,1-3H3

Property Name	Value
Molecular Formula	C8H13N1S1
Molecular Weight	155.08
AlogP	2.65
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	12.89
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H13N1S1

Molecular Weight

155.08

AlogP

2.65

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

12.89

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	61323-24-8
NORMAN SUSDAT
FDA SRS	GZ8GQB4UNP
PubChem	574813
ChemSpider	85338.0

Resources

Reference

CAS NUMBER

61323-24-8

NORMAN SUSDAT

FDA SRS

GZ8GQB4UNP

PubChem

574813

ChemSpider

85338.0

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-ISOBUTYL-4-METHYLTHIAZOLE

Structure

Physicochemical Descriptors

Cross References