EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5067261

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5067261


InChI Key	SMSJMGHWVFDVCU-UHFFFAOYSA-N
Smiles	CC(C)CC1=NCCS1
InChI	InChI=1S/C7H13NS/c1-6(2)5-7-8-3-4-9-7/h6H,3-5H2,1-2H3

InChI Key

SMSJMGHWVFDVCU-UHFFFAOYSA-N

Smiles

CC(C)CC1=NCCS1

InChI

InChI=1S/C7H13NS/c1-6(2)5-7-8-3-4-9-7/h6H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C7H13N1S1
Molecular Weight	143.08
AlogP	2.18
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	12.36
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H13N1S1

Molecular Weight

143.08

AlogP

2.18

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

12.36

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	26851-79-6
NORMAN SUSDAT
PubChem	117881
ChemSpider	105336.0

Resources

Reference

CAS NUMBER

26851-79-6

NORMAN SUSDAT

PubChem

117881

ChemSpider

105336.0

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...

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Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References