EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RAL34EF8GA
EPA CompTox	DTXSID00190531

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RAL34EF8GA

EPA CompTox

DTXSID00190531


InChI Key	IUAFRBRSXNQBPC-UHFFFAOYSA-N
Smiles	CN(C)CCCC1c2ccccc2Sc2ccccc12
InChI	InChI=1S/C18H21NS/c1-19(2)13-7-10-14-15-8-3-5-11-17(15)20-18-12-6-4-9-16(14)18/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3

InChI Key

IUAFRBRSXNQBPC-UHFFFAOYSA-N

Smiles

CN(C)CCCC1c2ccccc2Sc2ccccc12

InChI

InChI=1S/C18H21NS/c1-19(2)13-7-10-14-15-8-3-5-11-17(15)20-18-12-6-4-9-16(14)18/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3

Property Name	Value
Molecular Formula	C18H21N1S1
Molecular Weight	283.14
AlogP	4.62
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	3.24
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H21N1S1

Molecular Weight

283.14

AlogP

4.62

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

3.24

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	37028-65-2
NORMAN SUSDAT
FDA SRS	RAL34EF8GA
PubChem	56842859
ChemSpider	21230054.0

Resources

Reference

CAS NUMBER

37028-65-2

NORMAN SUSDAT

FDA SRS

RAL34EF8GA

PubChem

56842859

ChemSpider

21230054.0

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,N-DIMETHYLTHIOXANTHENE-9-PROPYLAMINE

Structure

Physicochemical Descriptors

Cross References