5-phenylsulfanylisoquinolin-8-amine

C15H12N2S — CID 43382774

IUPAC5-phenylsulfanylisoquinolin-8-amine
SMILESNc1ccc(Sc2ccccc2)c2ccncc12
InChIInChI=1S/C15H12N2S/c16-14-6-7-15(12-8-9-17-10-13(12)14)18-11-4-2-1-3-5-11/h1-10H,16H2
InChIKeyNDXZCOZXEBOFPI-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.97
Rot. Bonds2

About 5-phenylsulfanylisoquinolin-8-amine

5-phenylsulfanylisoquinolin-8-amine (PubChem CID 43382774) has the molecular formula C15H12N2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-phenylsulfanylisoquinolin-8-amine.

Molecular Properties

Compound Name5-phenylsulfanylisoquinolin-8-amine
PubChem CID43382774
Molecular FormulaC15H12N2S
Molecular Weight252.34 g/mol
Exact Mass252.07
IUPAC Name5-phenylsulfanylisoquinolin-8-amine
SMILESNc1ccc(Sc2ccccc2)c2ccncc12
InChIInChI=1S/C15H12N2S/c16-14-6-7-15(12-8-9-17-10-13(12)14)18-11-4-2-1-3-5-11/h1-10H,16H2
InChIKeyNDXZCOZXEBOFPI-UHFFFAOYSA-N
XLogP3.97
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanylisoquinolin-8-amine?
The IUPAC name of 5-phenylsulfanylisoquinolin-8-amine (CID 43382774) is 5-phenylsulfanylisoquinolin-8-amine.
What is the SMILES notation for 5-phenylsulfanylisoquinolin-8-amine?
The canonical SMILES for 5-phenylsulfanylisoquinolin-8-amine is Nc1ccc(Sc2ccccc2)c2ccncc12.
What is the InChIKey of 5-phenylsulfanylisoquinolin-8-amine?
The InChIKey is NDXZCOZXEBOFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S/c16-14-6-7-15(12-8-9-17-10-13(12)14)18-11-4-2-1-3-5-11/h1-10H,16H2.
What are the key properties of 5-phenylsulfanylisoquinolin-8-amine?
5-phenylsulfanylisoquinolin-8-amine has a molecular weight of 252.34 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanylisoquinolin-8-amine is sourced from PubChem (CID 43382774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).