5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C13H12FN3O2S — CID 672314

IUPAC5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/c2ccc(F)cc2)c(=O)n(C)c1=S
InChIInChI=1S/C13H12FN3O2S/c1-16-11(18)10(12(19)17(2)13(16)20)7-15-9-5-3-8(14)4-6-9/h3-7,18H,1-2H3/b15-7+
InChIKeyKIDOJQLAQAWLQS-VIZOYTHASA-N
MW293.32 g/mol
LogP2.05
Rot. Bonds2

About 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 672314) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID672314
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/c2ccc(F)cc2)c(=O)n(C)c1=S
InChIInChI=1S/C13H12FN3O2S/c1-16-11(18)10(12(19)17(2)13(16)20)7-15-9-5-3-8(14)4-6-9/h3-7,18H,1-2H3/b15-7+
InChIKeyKIDOJQLAQAWLQS-VIZOYTHASA-N
XLogP2.05
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 672314) is 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(/C=N/c2ccc(F)cc2)c(=O)n(C)c1=S.
What is the InChIKey of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KIDOJQLAQAWLQS-VIZOYTHASA-N. The full InChI is InChI=1S/C13H12FN3O2S/c1-16-11(18)10(12(19)17(2)13(16)20)7-15-9-5-3-8(14)4-6-9/h3-7,18H,1-2H3/b15-7+.
What are the key properties of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 293.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 672314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).