EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	35C6UMO5SR

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

35C6UMO5SR


InChI Key	ZFZPJDFBJFHYIV-UHFFFAOYSA-N
Smiles	[H+].[Cl-].O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45
InChI	InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2

InChI Key

ZFZPJDFBJFHYIV-UHFFFAOYSA-N

Smiles

[H+].[Cl-].O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45

InChI

InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2

Property Name	Value
Molecular Formula	C24H32N4O2S1
Molecular Weight	440.22
AlogP	3.91
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	56.75
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H32N4O2S1

Molecular Weight

440.22

AlogP

3.91

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

56.75

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	87691-91-6
NORMAN SUSDAT
FDA SRS	35C6UMO5SR

Resources

Reference

CAS NUMBER

87691-91-6

NORMAN SUSDAT

FDA SRS

35C6UMO5SR

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

TIOSPIRONE

Structure

Physicochemical Descriptors

Cross References