EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VW7UQ62JQZ
EPA CompTox	DTXSID3061685

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VW7UQ62JQZ

EPA CompTox

DTXSID3061685


InChI Key	LQZPSWMMTICWHD-UHFFFAOYSA-N
Smiles	S=C(NCc1ccccc1)NCc1ccccc1
InChI	InChI=1S/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)

InChI Key

LQZPSWMMTICWHD-UHFFFAOYSA-N

Smiles

S=C(NCc1ccccc1)NCc1ccccc1

InChI

InChI=1S/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)

Property Name	Value
Molecular Formula	C15H16N2S1
Molecular Weight	256.1
AlogP	3.26
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	24.39
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H16N2S1

Molecular Weight

256.1

AlogP

3.26

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

24.39

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1424-14-2
NORMAN SUSDAT
FDA SRS	VW7UQ62JQZ
PubChem	838375
ChemSpider	732459.0

Resources

Reference

CAS NUMBER

1424-14-2

NORMAN SUSDAT

FDA SRS

VW7UQ62JQZ

PubChem

838375

ChemSpider

732459.0

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(PHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References