N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine

C16H20N2S — CID 80650829

IUPACN-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2cccc(C)c2)nc1
InChIInChI=1S/C16H20N2S/c1-3-9-17-11-14-7-8-16(18-12-14)19-15-6-4-5-13(2)10-15/h4-8,10,12,17H,3,9,11H2,1-2H3
InChIKeySEIRKLZSCRJKHV-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.04
Rot. Bonds6

About N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine

N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine (PubChem CID 80650829) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
PubChem CID80650829
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC NameN-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2cccc(C)c2)nc1
InChIInChI=1S/C16H20N2S/c1-3-9-17-11-14-7-8-16(18-12-14)19-15-6-4-5-13(2)10-15/h4-8,10,12,17H,3,9,11H2,1-2H3
InChIKeySEIRKLZSCRJKHV-UHFFFAOYSA-N
XLogP4.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.04
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-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-2-amine
CID 80650999
N-[[6-(4-fluorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80639944
N-[(6-methylsulfanyl-3-pyridinyl)methyl]propan-1-amine
CID 80651243
N-[[6-(2,5-dichlorophenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine
CID 80640608
N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 62756408
2-methoxy-N-[(6-phenylsulfanyl-3-pyridinyl)methyl]ethanamine
CID 80639378
N-methyl-N-(3-methylphenyl)-5-(propylaminomethyl)pyridin-2-amine
CID 62293001
N-[[6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-pyridinyl]methyl]propan-1-amine
CID 115383866
N-[[6-(2-fluoro-5-methylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 64853314
N-methyl-1-(6-phenylsulfanyl-3-pyridinyl)methanamine
CID 79016211
4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80651650
N-[[6-(4-tert-butylphenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80627993

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine (CID 80650829) is N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine is CCCNCc1ccc(Sc2cccc(C)c2)nc1.
What is the InChIKey of N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is SEIRKLZSCRJKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-3-9-17-11-14-7-8-16(18-12-14)19-15-6-4-5-13(2)10-15/h4-8,10,12,17H,3,9,11H2,1-2H3.
What are the key properties of N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine?
N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 272.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 80650829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).