N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine

C16H19BrN2S — CID 80640521

IUPACN-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)cnc1Sc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2S/c1-11(2)18-9-13-8-12(3)16(19-10-13)20-15-6-4-14(17)5-7-15/h4-8,10-11,18H,9H2,1-3H3
InChIKeyZPHATOLLAWZMAO-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.80
Rot. Bonds5

About N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine

N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine (PubChem CID 80640521) 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-2-amine.

Molecular Properties

Compound NameN-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
PubChem CID80640521
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC NameN-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)cnc1Sc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2S/c1-11(2)18-9-13-8-12(3)16(19-10-13)20-15-6-4-14(17)5-7-15/h4-8,10-11,18H,9H2,1-3H3
InChIKeyZPHATOLLAWZMAO-UHFFFAOYSA-N
XLogP4.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80640372
N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80639402
N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 80628289
N-[(6-butan-2-ylsulfanyl-5-methyl-3-pyridinyl)methyl]propan-2-amine
CID 80639266
3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propan-1-ol
CID 80651345
N-[[5-methyl-6-(1-methyltetrazol-5-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine
CID 80640389
1-[6-(4-tert-butylphenyl)sulfanyl-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80628313
N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine
CID 63808869
3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol
CID 80651518
N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
CID 80650758
N-[[6-(5-bromo-2-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 114674388
N-[[6-(4-bromo-2-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80637433

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine (CID 80640521) is N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine is Cc1cc(CNC(C)C)cnc1Sc1ccc(Br)cc1.
What is the InChIKey of N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is ZPHATOLLAWZMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-11(2)18-9-13-8-12(3)16(19-10-13)20-15-6-4-14(17)5-7-15/h4-8,10-11,18H,9H2,1-3H3.
What are the key properties of N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine?
N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 351.31 g/mol, XLogP of 4.80, 5 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-2-amine is sourced from PubChem (CID 80640521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).