EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	861J4K81C7
EPA CompTox	DTXSID0046935

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

861J4K81C7

EPA CompTox

DTXSID0046935


InChI Key	USKHCLAXJXCWMO-UHFFFAOYSA-N
Smiles	CCc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1
InChI	InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3

InChI Key

USKHCLAXJXCWMO-UHFFFAOYSA-N

Smiles

CCc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1

InChI

InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3

Property Name	Value
Molecular Formula	C20H26N2S1
Molecular Weight	326.18
AlogP	5.05
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	6.48
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H26N2S1

Molecular Weight

326.18

AlogP

5.05

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

6.48

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	523-54-6
NORMAN SUSDAT
FDA SRS	861J4K81C7
PubChem	71823
ChemSpider	64847.0

Resources

Reference

CAS NUMBER

523-54-6

NORMAN SUSDAT

FDA SRS

861J4K81C7

PubChem

71823

ChemSpider

64847.0

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

ETYMEMAZINE

Structure

Physicochemical Descriptors

Cross References