6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one

C12H12N2O2S — CID 121206495

IUPAC6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one
SMILESCOc1cccc(-c2cc(=S)[nH]c(=O)n2C)c1
InChIInChI=1S/C12H12N2O2S/c1-14-10(7-11(17)13-12(14)15)8-4-3-5-9(6-8)16-2/h3-7H,1-2H3,(H,13,15,17)
InChIKeyGUVUHNWZTZCUAK-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.12
Rot. Bonds2

About 6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one

6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one (PubChem CID 121206495) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one
PubChem CID121206495
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one
SMILESCOc1cccc(-c2cc(=S)[nH]c(=O)n2C)c1
InChIInChI=1S/C12H12N2O2S/c1-14-10(7-11(17)13-12(14)15)8-4-3-5-9(6-8)16-2/h3-7H,1-2H3,(H,13,15,17)
InChIKeyGUVUHNWZTZCUAK-UHFFFAOYSA-N
XLogP2.12
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.12
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

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3-ethyl-4-(3-methoxyphenyl)-1H-imidazol-2-one
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3-(aminomethyl)-6-(3-methoxyphenyl)-1-methylpyridin-2-one
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2,7-bis(3-methoxyphenyl)-9H-carbazole
CID 141312734
4-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrazol-3-one
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3-(3-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
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4-(3-methoxyphenyl)-1,3-dihydroimidazole-2-thione
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5-(3-methoxyphenyl)-1,3-dimethylpyrazole
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CID 18439774

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one (CID 121206495) is 6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one is COc1cccc(-c2cc(=S)[nH]c(=O)n2C)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one?
The InChIKey is GUVUHNWZTZCUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-14-10(7-11(17)13-12(14)15)8-4-3-5-9(6-8)16-2/h3-7H,1-2H3,(H,13,15,17).
What are the key properties of 6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one?
6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one has a molecular weight of 248.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-1-methyl-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 121206495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).