EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PFI1NS8YW4
EPA CompTox	DTXSID50194024

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PFI1NS8YW4

EPA CompTox

DTXSID50194024


InChI Key	NOKVZZHHQACBIN-UHFFFAOYSA-N
Smiles	S=C1CC(=Nc2ccccc2N1)c1ccc(Sc2ccccc2)cc1
InChI	InChI=1S/C21H16N2S2/c24-21-14-20(22-18-8-4-5-9-19(18)23-21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24)

InChI Key

NOKVZZHHQACBIN-UHFFFAOYSA-N

Smiles

S=C1CC(=Nc2ccccc2N1)c1ccc(Sc2ccccc2)cc1

InChI

InChI=1S/C21H16N2S2/c24-21-14-20(22-18-8-4-5-9-19(18)23-21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24)

Property Name	Value
Molecular Formula	C21H16N2S2
Molecular Weight	360.08
AlogP	6.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	24.72
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H16N2S2

Molecular Weight

360.08

AlogP

6.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

24.72

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	41054-49-3
NORMAN SUSDAT
FDA SRS	PFI1NS8YW4
PubChem	3003926
ChemSpider	2274320.0

Resources

Reference

CAS NUMBER

41054-49-3

NORMAN SUSDAT

FDA SRS

PFI1NS8YW4

PubChem

3003926

ChemSpider

2274320.0

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

1,3-DIHYDRO-4-(4-(PHENYLTHIO)PHENYL)-2H-1,5-BENZODIAZEPINE-2-THIONE

Structure

Physicochemical Descriptors

Cross References