EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	WJ2UHF6K52
EPA CompTox	DTXSID501018990

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

WJ2UHF6K52

EPA CompTox

DTXSID501018990


InChI Key	LEOJDCQCOZOLTQ-UHFFFAOYSA-N
Smiles	CCCCN(CCCC)C(=S)SC(=S)N(CCCC)CCCC
InChI	InChI=1S/C18H36N2S3/c1-5-9-13-19(14-10-6-2)17(21)23-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3

InChI Key

LEOJDCQCOZOLTQ-UHFFFAOYSA-N

Smiles

CCCCN(CCCC)C(=S)SC(=S)N(CCCC)CCCC

InChI

InChI=1S/C18H36N2S3/c1-5-9-13-19(14-10-6-2)17(21)23-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3

Property Name	Value
Molecular Formula	C18H36N2S3
Molecular Weight	376.2
AlogP	6.09
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	6.48
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H36N2S3

Molecular Weight

376.2

AlogP

6.09

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

6.48

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	93-73-2
NORMAN SUSDAT
FDA SRS	WJ2UHF6K52
PubChem	13848065

Resources

Reference

CAS NUMBER

93-73-2

NORMAN SUSDAT

FDA SRS

WJ2UHF6K52

PubChem

13848065

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

TETRABUTYLTHIURAM MONOSULFIDE

Structure

Physicochemical Descriptors

Cross References