5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C17H13FN2O2S — CID 10806165

IUPAC5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1Cc1cccc(Oc2cccc(F)c2)c1
InChIInChI=1S/C17H13FN2O2S/c18-13-4-2-6-15(9-13)22-14-5-1-3-11(8-14)7-12-10-19-17(23)20-16(12)21/h1-6,8-10H,7H2,(H2,19,20,21,23)
InChIKeyFIARFJZWWKKNEF-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.95
Rot. Bonds4

About 5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 10806165) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID10806165
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1Cc1cccc(Oc2cccc(F)c2)c1
InChIInChI=1S/C17H13FN2O2S/c18-13-4-2-6-15(9-13)22-14-5-1-3-11(8-14)7-12-10-19-17(23)20-16(12)21/h1-6,8-10H,7H2,(H2,19,20,21,23)
InChIKeyFIARFJZWWKKNEF-UHFFFAOYSA-N
XLogP3.95
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.95
H-Bond Donors ≤ 52
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 5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 10806165) is 5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1Cc1cccc(Oc2cccc(F)c2)c1.
What is the InChIKey of 5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is FIARFJZWWKKNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c18-13-4-2-6-15(9-13)22-14-5-1-3-11(8-14)7-12-10-19-17(23)20-16(12)21/h1-6,8-10H,7H2,(H2,19,20,21,23).
What are the key properties of 5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 328.37 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-fluorophenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 10806165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).