EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90190424

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90190424


InChI Key	XKIDASBNXGXGLR-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)NSc1nc2c(s1)cccc2
InChI	InChI=1S/C15H22N2S2/c1-14(2,3)10-15(4,5)17-19-13-16-11-8-6-7-9-12(11)18-13/h6-9,17H,10H2,1-5H3

InChI Key

XKIDASBNXGXGLR-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)NSc1nc2c(s1)cccc2

InChI

InChI=1S/C15H22N2S2/c1-14(2,3)10-15(4,5)17-19-13-16-11-8-6-7-9-12(11)18-13/h6-9,17H,10H2,1-5H3

Property Name	Value
Molecular Formula	C15H22N2S2
Molecular Weight	294.12
AlogP	5.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	24.92
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H22N2S2

Molecular Weight

294.12

AlogP

5.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

24.92

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	36930-73-1
NORMAN SUSDAT
PubChem	3015875
ChemSpider	2283923.0

Resources

Reference

CAS NUMBER

36930-73-1

NORMAN SUSDAT

PubChem

3015875

ChemSpider

2283923.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

N-(1,1,3,3-TETRAMETHYLBUTYL)BENZOTHIAZOLE-2-SULPHENAMIDE

Structure

Physicochemical Descriptors

Cross References