1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C11H9FN2O2S — CID 62402749

IUPAC1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc(F)ccc1-n1ccc(=O)[nH]c1=S
InChIInChI=1S/C11H9FN2O2S/c1-16-9-6-7(12)2-3-8(9)14-5-4-10(15)13-11(14)17/h2-6H,1H3,(H,13,15,17)
InChIKeyWCXJHSWLIHUFPW-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.04
Rot. Bonds2

About 1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 62402749) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID62402749
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc(F)ccc1-n1ccc(=O)[nH]c1=S
InChIInChI=1S/C11H9FN2O2S/c1-16-9-6-7(12)2-3-8(9)14-5-4-10(15)13-11(14)17/h2-6H,1H3,(H,13,15,17)
InChIKeyWCXJHSWLIHUFPW-UHFFFAOYSA-N
XLogP2.04
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.04
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 1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 62402749) is 1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1cc(F)ccc1-n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WCXJHSWLIHUFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-16-9-6-7(12)2-3-8(9)14-5-4-10(15)13-11(14)17/h2-6H,1H3,(H,13,15,17).
What are the key properties of 1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 252.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62402749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).