1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine

C16H20N2S — CID 112585115

IUPAC1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine
SMILESCCC(N)c1ccc(SCc2cccc(C)c2)cn1
InChIInChI=1S/C16H20N2S/c1-3-15(17)16-8-7-14(10-18-16)19-11-13-6-4-5-12(2)9-13/h4-10,15H,3,11,17H2,1-2H3
InChIKeyFQJPXDGSAFVDIE-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.09
Rot. Bonds5

About 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine

1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine (PubChem CID 112585115) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine.

Molecular Properties

Compound Name1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine
PubChem CID112585115
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine
SMILESCCC(N)c1ccc(SCc2cccc(C)c2)cn1
InChIInChI=1S/C16H20N2S/c1-3-15(17)16-8-7-14(10-18-16)19-11-13-6-4-5-12(2)9-13/h4-10,15H,3,11,17H2,1-2H3
InChIKeyFQJPXDGSAFVDIE-UHFFFAOYSA-N
XLogP4.09
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine?
The IUPAC name of 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine (CID 112585115) is 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine.
What is the SMILES notation for 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine?
The canonical SMILES for 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine is CCC(N)c1ccc(SCc2cccc(C)c2)cn1.
What is the InChIKey of 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine?
The InChIKey is FQJPXDGSAFVDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-3-15(17)16-8-7-14(10-18-16)19-11-13-6-4-5-12(2)9-13/h4-10,15H,3,11,17H2,1-2H3.
What are the key properties of 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine?
1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine has a molecular weight of 272.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-amine is sourced from PubChem (CID 112585115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).