EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G7XZR26U8K
EPA CompTox	DTXSID10868416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G7XZR26U8K

EPA CompTox

DTXSID10868416


InChI Key	CSACPVARWHDAET-UHFFFAOYSA-N
Smiles	N1=C(C)C(SC1CC)C
InChI	InChI=1/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3

InChI Key

CSACPVARWHDAET-UHFFFAOYSA-N

Smiles

N1=C(C)C(SC1CC)C

InChI

InChI=1/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3

Property Name	Value
Molecular Formula	C7H13NS
Molecular Weight	143.08
AlogP	2.32
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.36
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H13NS

Molecular Weight

143.08

AlogP

2.32

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.36

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	76788-46-0
NORMAN SUSDAT
FDA SRS	G7XZR26U8K
PubChem	5362584

Resources

Reference

CAS NUMBER

76788-46-0

NORMAN SUSDAT

FDA SRS

G7XZR26U8K

PubChem

5362584

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-ETHYL-2,5-DIHYDRO-4,5-DIMETHYLTHIAZOLE

Structure

Physicochemical Descriptors

Cross References