EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50891506

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50891506


InChI Key	UPWPIFMHSFSVLE-UHFFFAOYSA-N
Smiles	C1CCC(CC1)NC1=NC2=CC=CC=C2S1
InChI	InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)

InChI Key

UPWPIFMHSFSVLE-UHFFFAOYSA-N

Smiles

C1CCC(CC1)NC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)

Property Name	Value
Molecular Formula	C13H16N2S1
Molecular Weight	232.1
AlogP	3.46
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	28.15
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H16N2S1

Molecular Weight

232.1

AlogP

3.46

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

28.15

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	28291-75-0
NORMAN SUSDAT
PubChem	591790
ChemSpider	514454.0

Resources

Reference

CAS NUMBER

28291-75-0

NORMAN SUSDAT

PubChem

591790

ChemSpider

514454.0

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-CYCLOHEXYL-2-BENZOTHIAZOL-AMINE

Structure

Physicochemical Descriptors

Cross References