EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MRP6Y7412K
EPA CompTox	DTXSID40211158

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MRP6Y7412K

EPA CompTox

DTXSID40211158


InChI Key	UCGFRIAOVLXVKL-UHFFFAOYSA-N
Smiles	NC(=S)NCc1ccccc1
InChI	InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)

InChI Key

UCGFRIAOVLXVKL-UHFFFAOYSA-N

Smiles

NC(=S)NCc1ccccc1

InChI

InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)

Property Name	Value
Molecular Formula	C8H10N2S1
Molecular Weight	166.06
AlogP	1.64
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	35.88
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H10N2S1

Molecular Weight

166.06

AlogP

1.64

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

35.88

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	621-83-0
NORMAN SUSDAT
FDA SRS	MRP6Y7412K
PubChem	737375
ChemSpider	644434.0

Resources

Reference

CAS NUMBER

621-83-0

NORMAN SUSDAT

FDA SRS

MRP6Y7412K

PubChem

737375

ChemSpider

644434.0

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

BENZYLTHIOUREA

Structure

Physicochemical Descriptors

Cross References