EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E9V2MKK2NZ
EPA CompTox	DTXSID4059679

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E9V2MKK2NZ

EPA CompTox

DTXSID4059679


InChI Key	KWPNNZKRAQDVPZ-UHFFFAOYSA-N
Smiles	Cc1ccccc1NC(=S)Nc1c(C)cccc1
InChI	InChI=1S/C15H16N2S/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18)

InChI Key

KWPNNZKRAQDVPZ-UHFFFAOYSA-N

Smiles

Cc1ccccc1NC(=S)Nc1c(C)cccc1

InChI

InChI=1S/C15H16N2S/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18)

Property Name	Value
Molecular Formula	C15H16N2S1
Molecular Weight	256.1
AlogP	4.33
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	24.39
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H16N2S1

Molecular Weight

256.1

AlogP

4.33

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

24.39

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	137-97-3
NORMAN SUSDAT
FDA SRS	E9V2MKK2NZ
PubChem	688028
ChemSpider	599522.0

Resources

Reference

CAS NUMBER

137-97-3

NORMAN SUSDAT

FDA SRS

E9V2MKK2NZ

PubChem

688028

ChemSpider

599522.0

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

THIOUREA, N,N'-BIS(2-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References