EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5P82VD25ZI
EPA CompTox	DTXSID6068858

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5P82VD25ZI

EPA CompTox

DTXSID6068858


InChI Key	NSVPHVLZAKJSGV-UHFFFAOYSA-N
Smiles	CC(C)Cc1nc(C)c(C)s1
InChI	InChI=1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3

InChI Key

NSVPHVLZAKJSGV-UHFFFAOYSA-N

Smiles

CC(C)Cc1nc(C)c(C)s1

InChI

InChI=1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3

Property Name	Value
Molecular Formula	C9H15N1S1
Molecular Weight	169.09
AlogP	2.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	12.89
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H15N1S1

Molecular Weight

169.09

AlogP

2.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

12.89

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	53498-32-1
NORMAN SUSDAT
FDA SRS	5P82VD25ZI
PubChem	104513
ChemSpider	94354.0

Resources

Reference

CAS NUMBER

53498-32-1

NORMAN SUSDAT

FDA SRS

5P82VD25ZI

PubChem

104513

ChemSpider

94354.0

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

THIAZOLE, 4,5-DIMETHYL-2-(2-METHYLPROPYL)-

Structure

Physicochemical Descriptors

Cross References