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

C16H17FN4O2S — CID 135421004

IUPAC1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2F)c(O)c1/C=N/N1CCCCC1
InChIInChI=1S/C16H17FN4O2S/c17-12-6-2-3-7-13(12)21-15(23)11(14(22)19-16(21)24)10-18-20-8-4-1-5-9-20/h2-3,6-7,10,23H,1,4-5,8-9H2,(H,19,22,24)/b18-10+
InChIKeyHCUOPPOUFMLQSG-VCHYOVAHSA-N
MW348.40 g/mol
LogP2.56
Rot. Bonds3

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

1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135421004) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135421004
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccccc2F)c(O)c1/C=N/N1CCCCC1
InChIInChI=1S/C16H17FN4O2S/c17-12-6-2-3-7-13(12)21-15(23)11(14(22)19-16(21)24)10-18-20-8-4-1-5-9-20/h2-3,6-7,10,23H,1,4-5,8-9H2,(H,19,22,24)/b18-10+
InChIKeyHCUOPPOUFMLQSG-VCHYOVAHSA-N
XLogP2.56
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.56
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-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 135421004) is 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccccc2F)c(O)c1/C=N/N1CCCCC1.
What is the InChIKey of 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HCUOPPOUFMLQSG-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-12-6-2-3-7-13(12)21-15(23)11(14(22)19-16(21)24)10-18-20-8-4-1-5-9-20/h2-3,6-7,10,23H,1,4-5,8-9H2,(H,19,22,24)/b18-10+.
What are the key properties of 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 348.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135421004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).