1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one

C18H24N2OS — CID 16656972

IUPAC1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one
SMILESCCCCCSc1ccn(Cc2cccc(N)c2C)c(=O)c1
InChIInChI=1S/C18H24N2OS/c1-3-4-5-11-22-16-9-10-20(18(21)12-16)13-15-7-6-8-17(19)14(15)2/h6-10,12H,3-5,11,13,19H2,1-2H3
InChIKeySTFACIWGBKEYPL-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.07
Rot. Bonds7

About 1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one

1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one (PubChem CID 16656972) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one.

Molecular Properties

Compound Name1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one
PubChem CID16656972
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one
SMILESCCCCCSc1ccn(Cc2cccc(N)c2C)c(=O)c1
InChIInChI=1S/C18H24N2OS/c1-3-4-5-11-22-16-9-10-20(18(21)12-16)13-15-7-6-8-17(19)14(15)2/h6-10,12H,3-5,11,13,19H2,1-2H3
InChIKeySTFACIWGBKEYPL-UHFFFAOYSA-N
XLogP4.07
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one?
The IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one (CID 16656972) is 1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one.
What is the SMILES notation for 1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one?
The canonical SMILES for 1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one is CCCCCSc1ccn(Cc2cccc(N)c2C)c(=O)c1.
What is the InChIKey of 1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one?
The InChIKey is STFACIWGBKEYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-3-4-5-11-22-16-9-10-20(18(21)12-16)13-15-7-6-8-17(19)14(15)2/h6-10,12H,3-5,11,13,19H2,1-2H3.
What are the key properties of 1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one?
1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one has a molecular weight of 316.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-methylphenyl)methyl]-4-pentylsulfanylpyridin-2-one is sourced from PubChem (CID 16656972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).