1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

C12H11FN2OS — CID 62403616

IUPAC1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC(c1ccccc1F)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C12H11FN2OS/c1-8(9-4-2-3-5-10(9)13)15-7-6-11(16)14-12(15)17/h2-8H,1H3,(H,14,16,17)
InChIKeyBNOKBUHNBQADSF-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.65
Rot. Bonds2

About 1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one

1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 62403616) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID62403616
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC(c1ccccc1F)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C12H11FN2OS/c1-8(9-4-2-3-5-10(9)13)15-7-6-11(16)14-12(15)17/h2-8H,1H3,(H,14,16,17)
InChIKeyBNOKBUHNBQADSF-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one (CID 62403616) is 1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is CC(c1ccccc1F)n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BNOKBUHNBQADSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-8(9-4-2-3-5-10(9)13)15-7-6-11(16)14-12(15)17/h2-8H,1H3,(H,14,16,17).
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one?
1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 250.30 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62403616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).