EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3LH1P5MUK0
EPA CompTox	DTXSID2026571

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3LH1P5MUK0

EPA CompTox

DTXSID2026571


InChI Key	ILSQBBRAYMWZLQ-UHFFFAOYSA-N
Smiles	CC(C)N(Sc1nc2c(s1)cccc2)C(C)C
InChI	InChI=1S/C13H18N2S2/c1-9(2)15(10(3)4)17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3

InChI Key

ILSQBBRAYMWZLQ-UHFFFAOYSA-N

Smiles

CC(C)N(Sc1nc2c(s1)cccc2)C(C)C

InChI

InChI=1S/C13H18N2S2/c1-9(2)15(10(3)4)17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3

Property Name	Value
Molecular Formula	C13H18N2S2
Molecular Weight	266.09
AlogP	4.42
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	16.13
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H18N2S2

Molecular Weight

266.09

AlogP

4.42

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

16.13

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	95-29-4
NORMAN SUSDAT
FDA SRS	3LH1P5MUK0
PubChem	7228
ChemSpider	6958.0

Resources

Reference

CAS NUMBER

95-29-4

NORMAN SUSDAT

FDA SRS

3LH1P5MUK0

PubChem

7228

ChemSpider

6958.0

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

2-BENZOTHIAZOLESULFENAMIDE, N,N-BIS(1-METHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References