EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2068216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2068216


InChI Key	FECQXVPRUCCUIL-UHFFFAOYSA-N
Smiles	Nc1nc2c3ccccc3ccc2s1
InChI	InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13)

InChI Key

FECQXVPRUCCUIL-UHFFFAOYSA-N

Smiles

Nc1nc2c3ccccc3ccc2s1

InChI

InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13)

Property Name	Value
Molecular Formula	C11H8N2S1
Molecular Weight	200.04
AlogP	2.86
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	39.64
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H8N2S1

Molecular Weight

200.04

AlogP

2.86

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

39.64

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	40172-65-4
NORMAN SUSDAT
PubChem	94880
ChemSpider	85607.0

Resources

Reference

CAS NUMBER

40172-65-4

NORMAN SUSDAT

PubChem

94880

ChemSpider

85607.0

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

NAPHTHO[1,2-D]THIAZOL-2-AMINE

Structure

Physicochemical Descriptors

Cross References