N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine

C16H19BrN2S — CID 80639402

IUPACN-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Sc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C16H19BrN2S/c1-3-8-18-10-13-9-12(2)16(19-11-13)20-15-6-4-14(17)5-7-15/h4-7,9,11,18H,3,8,10H2,1-2H3
InChIKeyYRPGYVZJHIQFMT-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.80
Rot. Bonds6

About N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine

N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine (PubChem CID 80639402) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
PubChem CID80639402
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC NameN-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Sc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C16H19BrN2S/c1-3-8-18-10-13-9-12(2)16(19-11-13)20-15-6-4-14(17)5-7-15/h4-7,9,11,18H,3,8,10H2,1-2H3
InChIKeyYRPGYVZJHIQFMT-UHFFFAOYSA-N
XLogP4.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80640521
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80639530
2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 80640625
N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 80628289
N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80628228
N-[[6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 114792392
1-[6-(4-tert-butylphenyl)sulfanyl-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80628313
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808159
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol
CID 80651761
N-[[6-[(2-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 103290770

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine (CID 80639402) is N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cnc(Sc2ccc(Br)cc2)c(C)c1.
What is the InChIKey of N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is YRPGYVZJHIQFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-3-8-18-10-13-9-12(2)16(19-11-13)20-15-6-4-14(17)5-7-15/h4-7,9,11,18H,3,8,10H2,1-2H3.
What are the key properties of N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine?
N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 351.31 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 80639402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).