EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NQF7JO3MUP
EPA CompTox	DTXSID0047664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NQF7JO3MUP

EPA CompTox

DTXSID0047664


InChI Key	OFLXNHNYPQPQKW-UHFFFAOYSA-N
Smiles	CC(C)c1nc(C)cs1
InChI	InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3

InChI Key

OFLXNHNYPQPQKW-UHFFFAOYSA-N

Smiles

CC(C)c1nc(C)cs1

InChI

InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3

Property Name	Value
Molecular Formula	C7H11N1S1
Molecular Weight	141.06
AlogP	2.57
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

C7H11N1S1

Molecular Weight

141.06

AlogP

2.57

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.89

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	15679-13-7
NORMAN SUSDAT
FDA SRS	NQF7JO3MUP
PubChem	61808
ChemSpider	55688.0

Resources

Reference

CAS NUMBER

15679-13-7

NORMAN SUSDAT

FDA SRS

NQF7JO3MUP

PubChem

61808

ChemSpider

55688.0

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

2-ISOPROPYL-4-METHYLTHIAZOLE

Structure

Physicochemical Descriptors

Cross References