EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X29DF88D3W
EPA CompTox	DTXSID40184858

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X29DF88D3W

EPA CompTox

DTXSID40184858


InChI Key	RFBFWVSTNUOTMX-UHFFFAOYSA-N
Smiles	S=c1[nH]nc(CCCSCCCc2n[nH]c(=S)n2c2ccccc2)n1c1ccccc1
InChI	InChI=1S/C22H24N6S3/c29-21-25-23-19(27(21)17-9-3-1-4-10-17)13-7-15-31-16-8-14-20-24-26-22(30)28(20)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,25,29)(H,26,30)

InChI Key

RFBFWVSTNUOTMX-UHFFFAOYSA-N

Smiles

S=c1[nH]nc(CCCSCCCc2n[nH]c(=S)n2c2ccccc2)n1c1ccccc1

InChI

InChI=1S/C22H24N6S3/c29-21-25-23-19(27(21)17-9-3-1-4-10-17)13-7-15-31-16-8-14-20-24-26-22(30)28(20)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,25,29)(H,26,30)

Property Name	Value
Molecular Formula	C22H24N6S3
Molecular Weight	468.12
AlogP	4.72
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	61.42
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H24N6S3

Molecular Weight

468.12

AlogP

4.72

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

61.42

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	30843-83-5
NORMAN SUSDAT
FDA SRS	X29DF88D3W
PubChem	56841884
ChemSpider	21229699.0

Resources

Reference

CAS NUMBER

30843-83-5

NORMAN SUSDAT

FDA SRS

X29DF88D3W

PubChem

56841884

ChemSpider

21229699.0

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

5,5'(THIODIPROPANE-3,1-DIYL)BIS(2,4-DIHYDRO-4-PHENYL-3H-1,2,4-TRIAZOLE-3-THIONE)

Structure

Physicochemical Descriptors

Cross References