5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine

C16H13BrN2S — CID 145018929

IUPAC5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine
SMILESCc1ccc(SNc2ccc(Br)c3cccnc23)cc1
InChIInChI=1S/C16H13BrN2S/c1-11-4-6-12(7-5-11)20-19-15-9-8-14(17)13-3-2-10-18-16(13)15/h2-10,19H,1H3
InChIKeyFAALFXIKSUQRBP-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.42
Rot. Bonds3

About 5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine

5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine (PubChem CID 145018929) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine.

Molecular Properties

Compound Name5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine
PubChem CID145018929
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine
SMILESCc1ccc(SNc2ccc(Br)c3cccnc23)cc1
InChIInChI=1S/C16H13BrN2S/c1-11-4-6-12(7-5-11)20-19-15-9-8-14(17)13-3-2-10-18-16(13)15/h2-10,19H,1H3
InChIKeyFAALFXIKSUQRBP-UHFFFAOYSA-N
XLogP5.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine?
The IUPAC name of 5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine (CID 145018929) is 5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine.
What is the SMILES notation for 5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine?
The canonical SMILES for 5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine is Cc1ccc(SNc2ccc(Br)c3cccnc23)cc1.
What is the InChIKey of 5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine?
The InChIKey is FAALFXIKSUQRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c1-11-4-6-12(7-5-11)20-19-15-9-8-14(17)13-3-2-10-18-16(13)15/h2-10,19H,1H3.
What are the key properties of 5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine?
5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine has a molecular weight of 345.27 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylphenyl)sulfanylquinolin-8-amine is sourced from PubChem (CID 145018929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).