EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6067838

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6067838


InChI Key	RWSPUNNNJRHPOZ-UHFFFAOYSA-N
Smiles	Cn1c2c(cccc2)c(N=Nc2nccs2)c1c1ccccc1
InChI	InChI=1S/C18H14N4S/c1-22-15-10-6-5-9-14(15)16(20-21-18-19-11-12-23-18)17(22)13-7-3-2-4-8-13/h2-12H,1H3/b21-20+

InChI Key

RWSPUNNNJRHPOZ-UHFFFAOYSA-N

Smiles

Cn1c2c(cccc2)c(N=Nc2nccs2)c1c1ccccc1

InChI

InChI=1S/C18H14N4S/c1-22-15-10-6-5-9-14(15)16(20-21-18-19-11-12-23-18)17(22)13-7-3-2-4-8-13/h2-12H,1H3/b21-20+

Property Name	Value
Molecular Formula	C18H14N4S1
Molecular Weight	318.09
AlogP	5.72
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	42.54
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H14N4S1

Molecular Weight

318.09

AlogP

5.72

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

42.54

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	34367-95-8
NORMAN SUSDAT
PubChem	118660
ChemSpider	106037.0

Resources

Reference

CAS NUMBER

34367-95-8

NORMAN SUSDAT

PubChem

118660

ChemSpider

106037.0

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-INDOLE, 1-METHYL-2-PHENYL-3-(2-THIAZOLYLAZO)-

Structure

Physicochemical Descriptors

Cross References