EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9068829

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9068829


InChI Key	PWNSYKFZCBUUTH-UHFFFAOYSA-N
Smiles	NC1=NC(=N)S/C/1=C1/N=C(N)c2ccccc12
InChI	InChI=1S/C11H9N5S/c12-9-6-4-2-1-3-5(6)7(15-9)8-10(13)16-11(14)17-8/h1-4H,(H2,12,15)(H3,13,14,16)/b8-7+

InChI Key

PWNSYKFZCBUUTH-UHFFFAOYSA-N

Smiles

NC1=NC(=N)S/C/1=C1/N=C(N)c2ccccc12

InChI

InChI=1S/C11H9N5S/c12-9-6-4-2-1-3-5(6)7(15-9)8-10(13)16-11(14)17-8/h1-4H,(H2,12,15)(H3,13,14,16)/b8-7+

Property Name	Value
Molecular Formula	C11H9N5S1
Molecular Weight	243.06
AlogP	1.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	5.0
Polar Surface Area	95.61
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H9N5S1

Molecular Weight

243.06

AlogP

1.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

5.0

Polar Surface Area

95.61

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	53151-84-1
NORMAN SUSDAT
PubChem	54211973
ChemSpider	21161529.0

Resources

Reference

CAS NUMBER

53151-84-1

NORMAN SUSDAT

PubChem

54211973

ChemSpider

21161529.0

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

1H-ISOINDOL-3-AMINE, 1-(2-AMINO-4-IMINO-5(4H)-THIAZOLYLIDENE)-

Structure

Physicochemical Descriptors

Cross References