1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine

C16H20N2S — CID 55113260

IUPAC1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine
SMILESCc1ccccc1CSC(c1ccncc1)C(C)N
InChIInChI=1S/C16H20N2S/c1-12-5-3-4-6-15(12)11-19-16(13(2)17)14-7-9-18-10-8-14/h3-10,13,16H,11,17H2,1-2H3
InChIKeySMEZEGQHQHXYPP-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.71
Rot. Bonds5

About 1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine

1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine (PubChem CID 55113260) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine.

Molecular Properties

Compound Name1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine
PubChem CID55113260
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine
SMILESCc1ccccc1CSC(c1ccncc1)C(C)N
InChIInChI=1S/C16H20N2S/c1-12-5-3-4-6-15(12)11-19-16(13(2)17)14-7-9-18-10-8-14/h3-10,13,16H,11,17H2,1-2H3
InChIKeySMEZEGQHQHXYPP-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine?
The IUPAC name of 1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine (CID 55113260) is 1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine.
What is the SMILES notation for 1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine?
The canonical SMILES for 1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine is Cc1ccccc1CSC(c1ccncc1)C(C)N.
What is the InChIKey of 1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine?
The InChIKey is SMEZEGQHQHXYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-12-5-3-4-6-15(12)11-19-16(13(2)17)14-7-9-18-10-8-14/h3-10,13,16H,11,17H2,1-2H3.
What are the key properties of 1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine?
1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine has a molecular weight of 272.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methylsulfanyl]-1-pyridin-4-ylpropan-2-amine is sourced from PubChem (CID 55113260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).