EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	55D94103HL
EPA CompTox	DTXSID2044000

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

55D94103HL

EPA CompTox

DTXSID2044000


InChI Key	RLJFTICUTYVZDG-GOSISDBHSA-N
Smiles	CSc1ccc2Sc3ccccc3C[C@@H]([NH+]4CC[NH+](C)CC4)c2c1
InChI	InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m1/s1

InChI Key

RLJFTICUTYVZDG-GOSISDBHSA-N

Smiles

CSc1ccc2Sc3ccccc3C[C@@H]([NH+]4CC[NH+](C)CC4)c2c1

InChI

InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m1/s1

Property Name	Value
Molecular Formula	C20H24N2S2
Molecular Weight	356.14
AlogP	4.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	6.48
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H24N2S2

Molecular Weight

356.14

AlogP

4.4

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

6.48

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	20229-30-5
NORMAN SUSDAT
FDA SRS	55D94103HL

Resources

Reference

CAS NUMBER

20229-30-5

NORMAN SUSDAT

FDA SRS

55D94103HL

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

METHIOTHEPIN

Structure

Physicochemical Descriptors

Cross References