1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide

C14H13FN2O2S — CID 107017879

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
SMILESCOc1ccc(Cn2cccc(C(N)=S)c2=O)cc1F
InChIInChI=1S/C14H13FN2O2S/c1-19-12-5-4-9(7-11(12)15)8-17-6-2-3-10(13(16)20)14(17)18/h2-7H,8H2,1H3,(H2,16,20)
InChIKeyASWMBPDGYUQZQS-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide

1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide (PubChem CID 107017879) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
PubChem CID107017879
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
SMILESCOc1ccc(Cn2cccc(C(N)=S)c2=O)cc1F
InChIInChI=1S/C14H13FN2O2S/c1-19-12-5-4-9(7-11(12)15)8-17-6-2-3-10(13(16)20)14(17)18/h2-7H,8H2,1H3,(H2,16,20)
InChIKeyASWMBPDGYUQZQS-UHFFFAOYSA-N
XLogP1.68
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422122
1-[(3-bromo-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017898
1-[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carbothioamide
CID 107017852
1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017906
4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
CID 82480154
1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017850
1-[(2-chloro-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017905
1-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 1483550
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-2-one
CID 113232235
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950536
1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide
CID 107017787
1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017900

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide (CID 107017879) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide is COc1ccc(Cn2cccc(C(N)=S)c2=O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide?
The InChIKey is ASWMBPDGYUQZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-19-12-5-4-9(7-11(12)15)8-17-6-2-3-10(13(16)20)14(17)18/h2-7H,8H2,1H3,(H2,16,20).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide?
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide has a molecular weight of 292.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).