EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	666W2P28N2

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

666W2P28N2


InChI Key	CDXCCYNINPIWGE-UHFFFAOYSA-N
Smiles	CC(CN1c2ccccc2Sc2ccccc12)[N+](C)(C)C
InChI	InChI=1S/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1

InChI Key

CDXCCYNINPIWGE-UHFFFAOYSA-N

Smiles

CC(CN1c2ccccc2Sc2ccccc12)[N+](C)(C)C

InChI

InChI=1S/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1

Property Name	Value
Molecular Formula	C18H23N2S1
Molecular Weight	299.16
AlogP	4.38
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	3.24
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H23N2S1

Molecular Weight

299.16

AlogP

4.38

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

3.24

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2338-21-8
NORMAN SUSDAT
FDA SRS	666W2P28N2
PubChem	6016
ChemSpider	5794.0

Resources

Reference

CAS NUMBER

2338-21-8

NORMAN SUSDAT

FDA SRS

666W2P28N2

PubChem

6016

ChemSpider

5794.0

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

THIAZINAMIUM

Structure

Physicochemical Descriptors

Cross References