1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one

C18H23NOS — CID 82520018

IUPAC1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one
SMILESCCC(C)n1c(-c2ccc(C)c(C)c2)ccc(CS)c1=O
InChIInChI=1S/C18H23NOS/c1-5-14(4)19-17(9-8-16(11-21)18(19)20)15-7-6-12(2)13(3)10-15/h6-10,14,21H,5,11H2,1-4H3
InChIKeyFWMZRNJQDDEWFX-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.53
Rot. Bonds4

About 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one

1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one (PubChem CID 82520018) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one.

Molecular Properties

Compound Name1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one
PubChem CID82520018
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one
SMILESCCC(C)n1c(-c2ccc(C)c(C)c2)ccc(CS)c1=O
InChIInChI=1S/C18H23NOS/c1-5-14(4)19-17(9-8-16(11-21)18(19)20)15-7-6-12(2)13(3)10-15/h6-10,14,21H,5,11H2,1-4H3
InChIKeyFWMZRNJQDDEWFX-UHFFFAOYSA-N
XLogP4.53
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(methylaminomethyl)pyridin-2-one
CID 82520022
1-butan-2-yl-3-(hydroxymethyl)-6-(4-methoxy-3-methylphenyl)pyridin-2-one
CID 82517277
3-(aminomethyl)-6-(3,4-dimethylphenyl)-1-propan-2-ylpyridin-2-one
CID 82189342
1-butan-2-yl-6-(2,5-dimethylphenyl)-3-(hydroxymethyl)pyridin-2-one
CID 82519817
1-butan-2-yl-3-(hydroxymethyl)-6-(4-propan-2-ylphenyl)pyridin-2-one
CID 82520385
3-(bromomethyl)-6-(3,4-dimethylphenyl)-1-methylpyridin-2-one
CID 82520136
2-[6-(4-methoxy-3-methylphenyl)-2-oxo-1-propan-2-yl-3-pyridinyl]acetonitrile
CID 82517316
2-[6-(3,4-dimethylphenyl)-2-oxo-1-propyl-3-pyridinyl]acetonitrile
CID 82520075
6-(3,4-dimethylphenyl)-3-(ethylaminomethyl)-1-propylpyridin-2-one
CID 82520080
3-(aminomethyl)-1-butan-2-yl-6-(2-methoxy-5-methylphenyl)pyridin-2-one
CID 82517397
1-ethyl-6-(4-propan-2-ylphenyl)-3-(sulfanylmethyl)pyridin-2-one
CID 82520429
3-(1-aminoethyl)-1-butan-2-yl-6-(4-ethylphenyl)pyridin-2-one
CID 82520520

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one?
The IUPAC name of 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one (CID 82520018) is 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one.
What is the SMILES notation for 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one?
The canonical SMILES for 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one is CCC(C)n1c(-c2ccc(C)c(C)c2)ccc(CS)c1=O.
What is the InChIKey of 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one?
The InChIKey is FWMZRNJQDDEWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-5-14(4)19-17(9-8-16(11-21)18(19)20)15-7-6-12(2)13(3)10-15/h6-10,14,21H,5,11H2,1-4H3.
What are the key properties of 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one?
1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one has a molecular weight of 301.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-6-(3,4-dimethylphenyl)-3-(sulfanylmethyl)pyridin-2-one is sourced from PubChem (CID 82520018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).