EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LC83DR4KBB
EPA CompTox	DTXSID70154185

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LC83DR4KBB

EPA CompTox

DTXSID70154185


InChI Key	VFCZSWPNOOGGAJ-UHFFFAOYSA-N
Smiles	S=C(Nc1c2ccccc2ccc1)Nc1c2ccccc2ccc1
InChI	InChI=1S/C21H16N2S/c24-21(22-19-13-5-9-15-7-1-3-11-17(15)19)23-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H,(H2,22,23,24)

InChI Key

VFCZSWPNOOGGAJ-UHFFFAOYSA-N

Smiles

S=C(Nc1c2ccccc2ccc1)Nc1c2ccccc2ccc1

InChI

InChI=1S/C21H16N2S/c24-21(22-19-13-5-9-15-7-1-3-11-17(15)19)23-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H,(H2,22,23,24)

Property Name	Value
Molecular Formula	C21H16N2S1
Molecular Weight	328.1
AlogP	6.02
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	24.39
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H16N2S1

Molecular Weight

328.1

AlogP

6.02

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

24.39

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1240-37-5
NORMAN SUSDAT
FDA SRS	LC83DR4KBB
PubChem	3034003
ChemSpider	2298558.0

Resources

Reference

CAS NUMBER

1240-37-5

NORMAN SUSDAT

FDA SRS

LC83DR4KBB

PubChem

3034003

ChemSpider

2298558.0

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

UREA, 1,3-BIS(1-NAPHTHYL)-2-THIO-

Structure

Physicochemical Descriptors

Cross References