N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine

C16H18BrClN2S — CID 114864894

IUPACN-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1Sc1ccc(Br)cn1
InChIInChI=1S/C16H18BrClN2S/c1-11(2)8-19-9-12-3-5-14(18)7-15(12)21-16-6-4-13(17)10-20-16/h3-7,10-11,19H,8-9H2,1-2H3
InChIKeyTZERIVAAGMARDS-UHFFFAOYSA-N
MW385.76 g/mol
LogP5.39
Rot. Bonds6

About N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine

N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114864894) has the molecular formula C16H18BrClN2S and a molecular weight of 385.76 g/mol. Its IUPAC name is N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine
PubChem CID114864894
Molecular FormulaC16H18BrClN2S
Molecular Weight385.76 g/mol
Exact Mass384.01
IUPAC NameN-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1Sc1ccc(Br)cn1
InChIInChI=1S/C16H18BrClN2S/c1-11(2)8-19-9-12-3-5-14(18)7-15(12)21-16-6-4-13(17)10-20-16/h3-7,10-11,19H,8-9H2,1-2H3
InChIKeyTZERIVAAGMARDS-UHFFFAOYSA-N
XLogP5.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.76
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine (CID 114864894) is N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Cl)cc1Sc1ccc(Br)cn1.
What is the InChIKey of N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is TZERIVAAGMARDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2S/c1-11(2)8-19-9-12-3-5-14(18)7-15(12)21-16-6-4-13(17)10-20-16/h3-7,10-11,19H,8-9H2,1-2H3.
What are the key properties of N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine?
N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 385.76 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114864894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).