EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	24J8NV9CQQ
EPA CompTox	DTXSID80222809

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

24J8NV9CQQ

EPA CompTox

DTXSID80222809


InChI Key	HLZBIKHKXIJIHX-UHFFFAOYSA-N
Smiles	CN(C)C(=S)SCc1ccccc1
InChI	InChI=1S/C10H13NS2/c1-11(2)10(12)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

InChI Key

HLZBIKHKXIJIHX-UHFFFAOYSA-N

Smiles

CN(C)C(=S)SCc1ccccc1

InChI

InChI=1S/C10H13NS2/c1-11(2)10(12)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

Property Name	Value
Molecular Formula	C10H13N1S2
Molecular Weight	211.05
AlogP	2.77
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	3.24
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13N1S2

Molecular Weight

211.05

AlogP

2.77

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

3.24

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	7250-18-2
NORMAN SUSDAT
FDA SRS	24J8NV9CQQ
PubChem	81664
ChemSpider	73687.0

Resources

Reference

CAS NUMBER

7250-18-2

NORMAN SUSDAT

FDA SRS

24J8NV9CQQ

PubChem

81664

ChemSpider

73687.0

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

BENZYL DIMETHYLDITHIOCARBAMATE

Structure

Physicochemical Descriptors

Cross References