EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N60H4ZDD14
EPA CompTox	DTXSID80424381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N60H4ZDD14

EPA CompTox

DTXSID80424381


InChI Key	NUWWGCMQIKROIJ-UHFFFAOYSA-N
Smiles	C(CNCCC(c1ccccc1)c2ccccc2)CSc3ccccc3;[H+].[Cl-].C(CNCCC(c1ccccc1)c2ccccc2)CSc3ccccc3
InChI	InChI=1S/C24H27NS/c1-4-11-21(12-5-1)24(22-13-6-2-7-14-22)17-19-25-18-10-20-26-23-15-8-3-9-16-23/h1-9,11-16,24-25H,10,17-20H2

InChI Key

NUWWGCMQIKROIJ-UHFFFAOYSA-N

Smiles

C(CNCCC(c1ccccc1)c2ccccc2)CSc3ccccc3;[H+].[Cl-].C(CNCCC(c1ccccc1)c2ccccc2)CSc3ccccc3

InChI

InChI=1S/C24H27NS/c1-4-11-21(12-5-1)24(22-13-6-2-7-14-22)17-19-25-18-10-20-26-23-15-8-3-9-16-23/h1-9,11-16,24-25H,10,17-20H2

Property Name	Value
Molecular Formula	C24H27N1S1
Molecular Weight	361.19
AlogP	5.98
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	12.03
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C24H27N1S1

Molecular Weight

361.19

AlogP

5.98

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

12.03

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	30433-93-3
NORMAN SUSDAT
FDA SRS	N60H4ZDD14

Resources

Reference

CAS NUMBER

30433-93-3

NORMAN SUSDAT

FDA SRS

N60H4ZDD14

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, 23^rd March 2026

THIOPROPAMINE

Structure

Physicochemical Descriptors

Cross References