1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one

C17H19FN4O2S — CID 135450473

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/N1CCCCC1
InChIInChI=1S/C17H19FN4O2S/c18-13-6-4-12(5-7-13)11-22-16(24)14(15(23)20-17(22)25)10-19-21-8-2-1-3-9-21/h4-7,10,24H,1-3,8-9,11H2,(H,20,23,25)/b19-10+
InChIKeyDSCNPPBTPBEIDE-VXLYETTFSA-N
MW362.43 g/mol
LogP2.62
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one

1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135450473) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135450473
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/N1CCCCC1
InChIInChI=1S/C17H19FN4O2S/c18-13-6-4-12(5-7-13)11-22-16(24)14(15(23)20-17(22)25)10-19-21-8-2-1-3-9-21/h4-7,10,24H,1-3,8-9,11H2,(H,20,23,25)/b19-10+
InChIKeyDSCNPPBTPBEIDE-VXLYETTFSA-N
XLogP2.62
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 135450473) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1/C=N/N1CCCCC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DSCNPPBTPBEIDE-VXLYETTFSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c18-13-6-4-12(5-7-13)11-22-16(24)14(15(23)20-17(22)25)10-19-21-8-2-1-3-9-21/h4-7,10,24H,1-3,8-9,11H2,(H,20,23,25)/b19-10+.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 362.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135450473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).