EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IJC76KB65W
EPA CompTox	DTXSID30867188

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IJC76KB65W

EPA CompTox

DTXSID30867188


InChI Key	FDOISHJOXPONIV-UHFFFAOYSA-N
Smiles	N1=C(C)C(SC1CC(C)C)C
InChI	InChI=1/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3

InChI Key

FDOISHJOXPONIV-UHFFFAOYSA-N

Smiles

N1=C(C)C(SC1CC(C)C)C

InChI

InChI=1/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3

Property Name	Value
Molecular Formula	C9H17NS
Molecular Weight	171.11
AlogP	2.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	12.36
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H17NS

Molecular Weight

171.11

AlogP

2.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

12.36

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	65894-83-9
NORMAN SUSDAT
FDA SRS	IJC76KB65W
PubChem	4120025

Resources

Reference

CAS NUMBER

65894-83-9

NORMAN SUSDAT

FDA SRS

IJC76KB65W

PubChem

4120025

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

2,5-DIHYDRO-2-ISOBUTYL-4,5-DIMETHYLTHIAZOLE

Structure

Physicochemical Descriptors

Cross References