EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N8U3642ZHK
EPA CompTox	DTXSID00198037

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N8U3642ZHK

EPA CompTox

DTXSID00198037


InChI Key	ADHMSYVDAOEEPZ-UHFFFAOYSA-N
Smiles	CN(C)C(=S)SC(SC(=S)N(C)C)c1ccccc1
InChI	InChI=1S/C13H18N2S4/c1-14(2)12(16)18-11(19-13(17)15(3)4)10-8-6-5-7-9-10/h5-9,11H,1-4H3

InChI Key

ADHMSYVDAOEEPZ-UHFFFAOYSA-N

Smiles

CN(C)C(=S)SC(SC(=S)N(C)C)c1ccccc1

InChI

InChI=1S/C13H18N2S4/c1-14(2)12(16)18-11(19-13(17)15(3)4)10-8-6-5-7-9-10/h5-9,11H,1-4H3

Property Name	Value
Molecular Formula	C13H18N2S4
Molecular Weight	330.04
AlogP	3.84
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	6.48
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H18N2S4

Molecular Weight

330.04

AlogP

3.84

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

6.48

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	49773-60-6
NORMAN SUSDAT
FDA SRS	N8U3642ZHK
PubChem	6452169
ChemSpider	4954610.0

Resources

Reference

CAS NUMBER

49773-60-6

NORMAN SUSDAT

FDA SRS

N8U3642ZHK

PubChem

6452169

ChemSpider

4954610.0

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

BENZYLIDENE BIS(DIMETHYLDITHIOCARBAMATE)

Structure

Physicochemical Descriptors

Cross References