EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P0S37156TW
EPA CompTox	DTXSID10202492

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P0S37156TW

EPA CompTox

DTXSID10202492


InChI Key	KJWKKFSEVNVWPM-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=CSC(=N1)N2CCN(CC2)C
InChI	InChI=1S/C12H21N3S/c1-12(2,3)10-9-16-11(13-10)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3

InChI Key

KJWKKFSEVNVWPM-UHFFFAOYSA-N

Smiles

CC(C)(C)C1=CSC(=N1)N2CCN(CC2)C

InChI

InChI=1S/C12H21N3S/c1-12(2,3)10-9-16-11(13-10)15-7-5-14(4)6-8-15/h9H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C12H21N3S1
Molecular Weight	239.15
AlogP	2.19
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	19.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H21N3S1

Molecular Weight

239.15

AlogP

2.19

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

19.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	54147-28-3
NORMAN SUSDAT
FDA SRS	P0S37156TW
PubChem	3085056
ChemSpider	2342033.0

Resources

Reference

CAS NUMBER

54147-28-3

NORMAN SUSDAT

FDA SRS

P0S37156TW

PubChem

3085056

ChemSpider

2342033.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TEBATIZOLE

Structure

Physicochemical Descriptors

Cross References