EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XX5FUH5JS5
EPA CompTox	DTXSID70181830

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XX5FUH5JS5

EPA CompTox

DTXSID70181830


InChI Key	GDUBTTXVKWIAKV-UHFFFAOYSA-N
Smiles	CNC(=S)NCc1ccccc1
InChI	InChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)

InChI Key

GDUBTTXVKWIAKV-UHFFFAOYSA-N

Smiles

CNC(=S)NCc1ccccc1

InChI

InChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)

Property Name	Value
Molecular Formula	C9H12N2S1
Molecular Weight	180.07
AlogP	1.69
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	24.39
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H12N2S1

Molecular Weight

180.07

AlogP

1.69

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

24.39

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2740-94-5
NORMAN SUSDAT
FDA SRS	XX5FUH5JS5
PubChem	2735489
ChemSpider	2017176.0

Resources

Reference

CAS NUMBER

2740-94-5

NORMAN SUSDAT

FDA SRS

XX5FUH5JS5

PubChem

2735489

ChemSpider

2017176.0

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

3-BENZYL-1-METHYLTHIOUREA

Structure

Physicochemical Descriptors

Cross References