EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	954535Y32Y
EPA CompTox	DTXSID00151400

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

954535Y32Y

EPA CompTox

DTXSID00151400


InChI Key	YMRFZDHYDKZXPA-UHFFFAOYSA-N
Smiles	CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1)C1=CC=CC=C1
InChI	InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3

InChI Key

YMRFZDHYDKZXPA-UHFFFAOYSA-N

Smiles

CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1)C1=CC=CC=C1

InChI

InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3

Property Name	Value
Molecular Formula	C20H26N2OS
Molecular Weight	342.18
AlogP	4.2
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	23.55
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H26N2OS

Molecular Weight

342.18

AlogP

4.2

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

23.55

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1165-22-6
NORMAN SUSDAT
FDA SRS	954535Y32Y

Resources

Reference

CAS NUMBER

1165-22-6

NORMAN SUSDAT

FDA SRS

954535Y32Y

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

THIOFENTANYL

Structure

Physicochemical Descriptors

Cross References