EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MV6H5WQ3GE
EPA CompTox	DTXSID90198541

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MV6H5WQ3GE

EPA CompTox

DTXSID90198541


InChI Key	JGKULQMKNNNNKK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCSSc1n[nH]c(=S)s1
InChI	InChI=1S/C14H26N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-18-20-14-16-15-13(17)19-14/h2-12H2,1H3,(H,15,17)

InChI Key

JGKULQMKNNNNKK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCSSc1n[nH]c(=S)s1

InChI

InChI=1S/C14H26N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-18-20-14-16-15-13(17)19-14/h2-12H2,1H3,(H,15,17)

Property Name	Value
Molecular Formula	C14H26N2S4
Molecular Weight	350.1
AlogP	6.49
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	25.78
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H26N2S4

Molecular Weight

350.1

AlogP

6.49

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

25.78

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	50530-43-3
NORMAN SUSDAT
FDA SRS	MV6H5WQ3GE
PubChem	6452217
ChemSpider	4954656.0

Resources

Reference

CAS NUMBER

50530-43-3

NORMAN SUSDAT

FDA SRS

MV6H5WQ3GE

PubChem

6452217

ChemSpider

4954656.0

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-(DODECYLDITHIO)-1,3,4-THIADIAZOLE-2(3H)-THIONE

Structure

Physicochemical Descriptors

Cross References