EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QD59MHJ0DG
EPA CompTox	DTXSID90177457

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QD59MHJ0DG

EPA CompTox

DTXSID90177457


InChI Key	XLQOCWQLDNWQDM-UHFFFAOYSA-N
Smiles	C1CCN(C1)C1(CCCCC1)C1=CC=CS1
InChI	InChI=1S/C14H21NS/c1-2-8-14(9-3-1,13-7-6-12-16-13)15-10-4-5-11-15/h6-7,12H,1-5,8-11H2

InChI Key

XLQOCWQLDNWQDM-UHFFFAOYSA-N

Smiles

C1CCN(C1)C1(CCCCC1)C1=CC=CS1

InChI

InChI=1S/C14H21NS/c1-2-8-14(9-3-1,13-7-6-12-16-13)15-10-4-5-11-15/h6-7,12H,1-5,8-11H2

Property Name	Value
Molecular Formula	C14H21NS
Molecular Weight	235.14
AlogP	4.0
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	3.24
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H21NS

Molecular Weight

235.14

AlogP

4.0

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

3.24

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	22912-13-6
NORMAN SUSDAT
FDA SRS	QD59MHJ0DG
PubChem	62764
ChemSpider	56506.0

Resources

Reference

CAS NUMBER

22912-13-6

NORMAN SUSDAT

FDA SRS

QD59MHJ0DG

PubChem

62764

ChemSpider

56506.0

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

1-(1-(2-THIENYL)CYCLOHEXYL)PYRROLIDINE

Structure

Physicochemical Descriptors

Cross References