EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4K71RZN35H
EPA CompTox	DTXSID6060634

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4K71RZN35H

EPA CompTox

DTXSID6060634


InChI Key	ACLZYRNSDLQOIA-UHFFFAOYSA-N
Smiles	Cc1ccccc1NC(=S)N
InChI	InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

InChI Key

ACLZYRNSDLQOIA-UHFFFAOYSA-N

Smiles

Cc1ccccc1NC(=S)N

InChI

InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(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	614-78-8
NORMAN SUSDAT
FDA SRS	4K71RZN35H
PubChem	2787703
ChemSpider	2067367.0

Resources

Reference

CAS NUMBER

614-78-8

NORMAN SUSDAT

FDA SRS

4K71RZN35H

PubChem

2787703

ChemSpider

2067367.0

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, 23^rd March 2026

(2-METHYLPHENYL)THIOUREA

Structure

Physicochemical Descriptors

Cross References