EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UF9CTT47KB
EPA CompTox	DTXSID00194014

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UF9CTT47KB

EPA CompTox

DTXSID00194014


InChI Key	MCWZNJNWGQPUGL-UHFFFAOYSA-N
Smiles	CN(C(=S)N)c1ccccc1
InChI	InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11)

InChI Key

MCWZNJNWGQPUGL-UHFFFAOYSA-N

Smiles

CN(C(=S)N)c1ccccc1

InChI

InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11)

Property Name	Value
Molecular Formula	C8H10N2S1
Molecular Weight	166.06
AlogP	1.99
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	27.09
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H10N2S1

Molecular Weight

166.06

AlogP

1.99

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

27.09

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4104-75-0
NORMAN SUSDAT
FDA SRS	UF9CTT47KB
PubChem	723631
ChemSpider	21888.0

Resources

Reference

CAS NUMBER

4104-75-0

NORMAN SUSDAT

FDA SRS

UF9CTT47KB

PubChem

723631

ChemSpider

21888.0

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

1-METHYL-1-PHENYLTHIOUREA

Structure

Physicochemical Descriptors

Cross References