EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	775I4K8827
EPA CompTox	DTXSID9029063

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

775I4K8827

EPA CompTox

DTXSID9029063


InChI Key	RHKLIWUUEYGKQK-UHFFFAOYSA-N
Smiles	CCCCCC(C)(C)CSSc1nnc(SSCC(C)(C)CCCCC)s1
InChI	InChI=1S/C20H38N2S5/c1-7-9-11-13-19(3,4)15-23-26-17-21-22-18(25-17)27-24-16-20(5,6)14-12-10-8-2/h7-16H2,1-6H3

InChI Key

RHKLIWUUEYGKQK-UHFFFAOYSA-N

Smiles

CCCCCC(C)(C)CSSc1nnc(SSCC(C)(C)CCCCC)s1

InChI

InChI=1S/C20H38N2S5/c1-7-9-11-13-19(3,4)15-23-26-17-21-22-18(25-17)27-24-16-20(5,6)14-12-10-8-2/h7-16H2,1-6H3

Property Name	Value
Molecular Formula	C20H38N2S5
Molecular Weight	466.16
AlogP	9.23
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	16.0
Polar Surface Area	25.78
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H38N2S5

Molecular Weight

466.16

AlogP

9.23

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

16.0

Polar Surface Area

25.78

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	89347-09-1
NORMAN SUSDAT
FDA SRS	775I4K8827
PubChem	22833380
ChemSpider	17215538.0

Resources

Reference

CAS NUMBER

89347-09-1

NORMAN SUSDAT

FDA SRS

775I4K8827

PubChem

22833380

ChemSpider

17215538.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3,4-THIADIAZOLE, 2,5-BIS(TERT-NONYLDITHIO)-

Structure

Physicochemical Descriptors

Cross References