EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	34N4WYF56I
EPA CompTox	DTXSID90335095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

34N4WYF56I

EPA CompTox

DTXSID90335095


InChI Key	BVOKJOZBJOWZNJ-UHFFFAOYSA-N
Smiles	CCC1=NC(C)=C(C)S1
InChI	InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3

InChI Key

BVOKJOZBJOWZNJ-UHFFFAOYSA-N

Smiles

CCC1=NC(C)=C(C)S1

InChI

InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3

Property Name	Value
Molecular Formula	C7H11NS
Molecular Weight	141.06
AlogP	2.32
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.89
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H11NS

Molecular Weight

141.06

AlogP

2.32

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.89

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	873-64-3
NORMAN SUSDAT
FDA SRS	34N4WYF56I
PubChem	522877
ChemSpider	456107.0

Resources

Reference

CAS NUMBER

873-64-3

NORMAN SUSDAT

FDA SRS

34N4WYF56I

PubChem

522877

ChemSpider

456107.0

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, 2-ETHYL-4,5-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References