EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID00180977

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID00180977


InChI Key	LQKOQCZXEQTTIW-UHFFFAOYSA-N
Smiles	I.NC(=N)Sc1c[nH]c2ccccc12
InChI	InChI=1S/C9H9N3S/c10-9(11)13-8-5-12-7-4-2-1-3-6(7)8/h1-5,12H,(H3,10,11)

InChI Key

LQKOQCZXEQTTIW-UHFFFAOYSA-N

Smiles

I.NC(=N)Sc1c[nH]c2ccccc12

InChI

InChI=1S/C9H9N3S/c10-9(11)13-8-5-12-7-4-2-1-3-6(7)8/h1-5,12H,(H3,10,11)

Property Name	Value
Molecular Formula	C9H9N3S1
Molecular Weight	191.05
AlogP	2.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	65.66
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H9N3S1

Molecular Weight

191.05

AlogP

2.15

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

65.66

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	26377-76-4
NORMAN SUSDAT
PubChem	2770945
ChemSpider	1415370.0

Resources

Reference

CAS NUMBER

26377-76-4

NORMAN SUSDAT

PubChem

2770945

ChemSpider

1415370.0

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

2-1H-INDOL-3-YLISOTHIOUREA, MONOHYDROIODIDE

Structure

Physicochemical Descriptors

Cross References