5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C13H14N2OS — CID 3001453

IUPAC5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(CCc2ccccc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C13H14N2OS/c1-9-11(14-13(17)15-12(9)16)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,14,15,16,17)
InChIKeyCFHCZGUJLWPJGY-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.53
Rot. Bonds3

About 5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3001453) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3001453
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(CCc2ccccc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C13H14N2OS/c1-9-11(14-13(17)15-12(9)16)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,14,15,16,17)
InChIKeyCFHCZGUJLWPJGY-UHFFFAOYSA-N
XLogP2.53
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3001453) is 5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one is Cc1c(CCc2ccccc2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is CFHCZGUJLWPJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-11(14-13(17)15-12(9)16)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 246.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(2-phenylethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3001453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).