EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FNT8J4PB8Y
EPA CompTox	DTXSID7059309

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FNT8J4PB8Y

EPA CompTox

DTXSID7059309


InChI Key	YKFROQCFVXOUPW-UHFFFAOYSA-N
Smiles	CSC1=CC=C(C=C1)N
InChI	InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

InChI Key

YKFROQCFVXOUPW-UHFFFAOYSA-N

Smiles

CSC1=CC=C(C=C1)N

InChI

InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

Property Name	Value
Molecular Formula	C7H9N1S1
Molecular Weight	139.05
AlogP	1.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	26.02
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H9N1S1

Molecular Weight

139.05

AlogP

1.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

26.02

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	104-96-1
NORMAN SUSDAT
FDA SRS	FNT8J4PB8Y
PubChem	66038
ChemSpider	21111821.0

Resources

Reference

CAS NUMBER

104-96-1

NORMAN SUSDAT

FDA SRS

FNT8J4PB8Y

PubChem

66038

ChemSpider

21111821.0

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

BENZENAMINE, 4-(METHYLTHIO)-

Structure

Physicochemical Descriptors

Cross References