6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine

C16H19BrN2S — CID 63538058

IUPAC6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine
SMILESCC1CCCC(Sc2c(N)cnc3ccc(Br)cc23)C1
InChIInChI=1S/C16H19BrN2S/c1-10-3-2-4-12(7-10)20-16-13-8-11(17)5-6-15(13)19-9-14(16)18/h5-6,8-10,12H,2-4,7,18H2,1H3
InChIKeyAVZXNJOTMSMDLS-UHFFFAOYSA-N
MW351.31 g/mol
LogP5.25
Rot. Bonds2

About 6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine

6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine (PubChem CID 63538058) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine.

Molecular Properties

Compound Name6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine
PubChem CID63538058
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine
SMILESCC1CCCC(Sc2c(N)cnc3ccc(Br)cc23)C1
InChIInChI=1S/C16H19BrN2S/c1-10-3-2-4-12(7-10)20-16-13-8-11(17)5-6-15(13)19-9-14(16)18/h5-6,8-10,12H,2-4,7,18H2,1H3
InChIKeyAVZXNJOTMSMDLS-UHFFFAOYSA-N
XLogP5.25
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine?
The IUPAC name of 6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine (CID 63538058) is 6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine.
What is the SMILES notation for 6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine?
The canonical SMILES for 6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine is CC1CCCC(Sc2c(N)cnc3ccc(Br)cc23)C1.
What is the InChIKey of 6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine?
The InChIKey is AVZXNJOTMSMDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-10-3-2-4-12(7-10)20-16-13-8-11(17)5-6-15(13)19-9-14(16)18/h5-6,8-10,12H,2-4,7,18H2,1H3.
What are the key properties of 6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine?
6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine has a molecular weight of 351.31 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(3-methylcyclohexyl)sulfanylquinolin-3-amine is sourced from PubChem (CID 63538058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).