N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine

C16H17Br2NS — CID 63809583

IUPACN-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1ccccc1Br
InChIInChI=1S/C16H17Br2NS/c1-2-9-19-11-12-7-8-13(17)10-16(12)20-15-6-4-3-5-14(15)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeyBQHLSCHDTOYKFB-UHFFFAOYSA-N
MW415.19 g/mol
LogP5.86
Rot. Bonds6

About N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63809583) has the molecular formula C16H17Br2NS and a molecular weight of 415.19 g/mol. Its IUPAC name is N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63809583
Molecular FormulaC16H17Br2NS
Molecular Weight415.19 g/mol
Exact Mass412.94
IUPAC NameN-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1ccccc1Br
InChIInChI=1S/C16H17Br2NS/c1-2-9-19-11-12-7-8-13(17)10-16(12)20-15-6-4-3-5-14(15)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeyBQHLSCHDTOYKFB-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.19
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814516
N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine
CID 102926129
N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864012
N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864301
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63813623

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine (CID 63809583) is N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1Sc1ccccc1Br.
What is the InChIKey of N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is BQHLSCHDTOYKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NS/c1-2-9-19-11-12-7-8-13(17)10-16(12)20-15-6-4-3-5-14(15)18/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 415.19 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63809583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).