EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RWB1B05E2V
EPA CompTox	DTXSID40197049

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RWB1B05E2V

EPA CompTox

DTXSID40197049


InChI Key	LZJVSPPXXGXGQL-UHFFFAOYSA-N
Smiles	NC(=S)c1ccc(N)cc1
InChI	InChI=1S/C7H8N2S/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)

InChI Key

LZJVSPPXXGXGQL-UHFFFAOYSA-N

Smiles

NC(=S)c1ccc(N)cc1

InChI

InChI=1S/C7H8N2S/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)

Property Name	Value
Molecular Formula	C7H8N2S1
Molecular Weight	152.04
AlogP	0.9
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	52.04
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8N2S1

Molecular Weight

152.04

AlogP

0.9

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

52.04

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4714-67-4
NORMAN SUSDAT
FDA SRS	RWB1B05E2V
PubChem	2756559
ChemSpider	2037323.0

Resources

Reference

CAS NUMBER

4714-67-4

NORMAN SUSDAT

FDA SRS

RWB1B05E2V

PubChem

2756559

ChemSpider

2037323.0

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

BENZAMIDE, P-AMINOTHIO-

Structure

Physicochemical Descriptors

Cross References