EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SL946R8H7J
EPA CompTox	DTXSID40211239

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SL946R8H7J

EPA CompTox

DTXSID40211239


InChI Key	VXLFMCZPFIKKDZ-UHFFFAOYSA-N
Smiles	Cc1ccc(NC(=S)N)cc1
InChI	InChI=1S/C8H10N2S/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

InChI Key

VXLFMCZPFIKKDZ-UHFFFAOYSA-N

Smiles

Cc1ccc(NC(=S)N)cc1

InChI

InChI=1S/C8H10N2S/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

Property Name	Value
Molecular Formula	C8H10N2S1
Molecular Weight	166.06
AlogP	2.27
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	35.88
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H10N2S1

Molecular Weight

166.06

AlogP

2.27

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

35.88

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	622-52-6
NORMAN SUSDAT
FDA SRS	SL946R8H7J
PubChem	722833
ChemSpider	99408.0

Resources

Reference

CAS NUMBER

622-52-6

NORMAN SUSDAT

FDA SRS

SL946R8H7J

PubChem

722833

ChemSpider

99408.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

UREA, 2-THIO-1-P-TOLYL-

Structure

Physicochemical Descriptors

Cross References