EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WYM46TUJ40
EPA CompTox	DTXSID90201701

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WYM46TUJ40

EPA CompTox

DTXSID90201701


InChI Key	GDYKEHYOOVICQZ-UHFFFAOYSA-N
Smiles	CC(C)C1=NC(C)=C(C)S1
InChI	InChI=1S/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3

InChI Key

GDYKEHYOOVICQZ-UHFFFAOYSA-N

Smiles

CC(C)C1=NC(C)=C(C)S1

InChI

InChI=1S/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3

Property Name	Value
Molecular Formula	C8H13NS
Molecular Weight	155.08
AlogP	2.88
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.89
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H13NS

Molecular Weight

155.08

AlogP

2.88

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.89

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	53498-30-9
NORMAN SUSDAT
FDA SRS	WYM46TUJ40
PubChem	40787
ChemSpider	37256.0

Resources

Reference

CAS NUMBER

53498-30-9

NORMAN SUSDAT

FDA SRS

WYM46TUJ40

PubChem

40787

ChemSpider

37256.0

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-ISOPROPYL-4,5-DIMETHYLTHIAZOLE

Structure

Physicochemical Descriptors

Cross References