1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one

C12H11FN2OS — CID 121206521

IUPAC1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one
SMILESCCn1c(-c2cccc(F)c2)cc(=S)[nH]c1=O
InChIInChI=1S/C12H11FN2OS/c1-2-15-10(7-11(17)14-12(15)16)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3,(H,14,16,17)
InChIKeyOULZAFVXFIZDNN-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.73
Rot. Bonds2

About 1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one

1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one (PubChem CID 121206521) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one
PubChem CID121206521
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one
SMILESCCn1c(-c2cccc(F)c2)cc(=S)[nH]c1=O
InChIInChI=1S/C12H11FN2OS/c1-2-15-10(7-11(17)14-12(15)16)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3,(H,14,16,17)
InChIKeyOULZAFVXFIZDNN-UHFFFAOYSA-N
XLogP2.73
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.73
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-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one (CID 121206521) is 1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one is CCn1c(-c2cccc(F)c2)cc(=S)[nH]c1=O.
What is the InChIKey of 1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one?
The InChIKey is OULZAFVXFIZDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-2-15-10(7-11(17)14-12(15)16)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3,(H,14,16,17).
What are the key properties of 1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one?
1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one has a molecular weight of 250.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 121206521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).