3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one

C9H14N2O2S — CID 14490156

IUPAC3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)COc1cc(=O)n(C)c(=S)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-6(2)5-13-7-4-8(12)11(3)9(14)10-7/h4,6H,5H2,1-3H3,(H,10,14)
InChIKeyHAZOXIZMHWAIPN-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.48
Rot. Bonds3

About 3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one

3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 14490156) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID14490156
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)COc1cc(=O)n(C)c(=S)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-6(2)5-13-7-4-8(12)11(3)9(14)10-7/h4,6H,5H2,1-3H3,(H,10,14)
InChIKeyHAZOXIZMHWAIPN-UHFFFAOYSA-N
XLogP1.48
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one (CID 14490156) is 3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one is CC(C)COc1cc(=O)n(C)c(=S)[nH]1.
What is the InChIKey of 3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HAZOXIZMHWAIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6(2)5-13-7-4-8(12)11(3)9(14)10-7/h4,6H,5H2,1-3H3,(H,10,14).
What are the key properties of 3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one?
3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 214.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-methylpropoxy)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 14490156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).