EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9H2F26A7A6
EPA CompTox	DTXSID3068592

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9H2F26A7A6

EPA CompTox

DTXSID3068592


InChI Key	GOZAEIXYKHDTMD-UHFFFAOYSA-N
Smiles	CSc1cc2c(cc1)nc(N)s2
InChI	InChI=1S/C8H8N2S2/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)

InChI Key

GOZAEIXYKHDTMD-UHFFFAOYSA-N

Smiles

CSc1cc2c(cc1)nc(N)s2

InChI

InChI=1S/C8H8N2S2/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)

Property Name	Value
Molecular Formula	C8H8N2S2
Molecular Weight	196.01
AlogP	2.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	39.64
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H8N2S2

Molecular Weight

196.01

AlogP

2.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

39.64

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	50850-92-5
NORMAN SUSDAT
FDA SRS	9H2F26A7A6
PubChem	170922
ChemSpider	149429.0

Resources

Reference

CAS NUMBER

50850-92-5

NORMAN SUSDAT

FDA SRS

9H2F26A7A6

PubChem

170922

ChemSpider

149429.0

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...

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Last update: Monday, 3 November 2025

2-BENZOTHIAZOLAMINE, 6-(METHYLTHIO)-

Structure

Physicochemical Descriptors

Cross References