1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one

C11H8F2N2OS — CID 82819757

IUPAC1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(F)c(-n2ccc(=O)[nH]c2=S)c1F
InChIInChI=1S/C11H8F2N2OS/c1-6-2-3-7(12)10(9(6)13)15-5-4-8(16)14-11(15)17/h2-5H,1H3,(H,14,16,17)
InChIKeySTLOHTNTHNTXKX-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.48
Rot. Bonds1

About 1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one

1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 82819757) has the molecular formula C11H8F2N2OS and a molecular weight of 254.26 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID82819757
Molecular FormulaC11H8F2N2OS
Molecular Weight254.26 g/mol
Exact Mass254.03
IUPAC Name1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(F)c(-n2ccc(=O)[nH]c2=S)c1F
InChIInChI=1S/C11H8F2N2OS/c1-6-2-3-7(12)10(9(6)13)15-5-4-8(16)14-11(15)17/h2-5H,1H3,(H,14,16,17)
InChIKeySTLOHTNTHNTXKX-UHFFFAOYSA-N
XLogP2.48
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 82819757) is 1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1ccc(F)c(-n2ccc(=O)[nH]c2=S)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is STLOHTNTHNTXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2OS/c1-6-2-3-7(12)10(9(6)13)15-5-4-8(16)14-11(15)17/h2-5H,1H3,(H,14,16,17).
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 254.26 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 82819757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).