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

C18H21FN4O2S — CID 1421919

IUPAC5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NN1CCCCCC1
InChIInChI=1S/C18H21FN4O2S/c19-14-7-5-13(6-8-14)12-23-17(25)15(16(24)21-18(23)26)11-20-22-9-3-1-2-4-10-22/h5-8,11,25H,1-4,9-10,12H2,(H,21,24,26)
InChIKeyVNOBPSSYFSNISV-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.01
Rot. Bonds4

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

5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1421919) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1421919
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Name5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NN1CCCCCC1
InChIInChI=1S/C18H21FN4O2S/c19-14-7-5-13(6-8-14)12-23-17(25)15(16(24)21-18(23)26)11-20-22-9-3-1-2-4-10-22/h5-8,11,25H,1-4,9-10,12H2,(H,21,24,26)
InChIKeyVNOBPSSYFSNISV-UHFFFAOYSA-N
XLogP3.01
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.01
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 5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1421919) is 5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NN1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VNOBPSSYFSNISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c19-14-7-5-13(6-8-14)12-23-17(25)15(16(24)21-18(23)26)11-20-22-9-3-1-2-4-10-22/h5-8,11,25H,1-4,9-10,12H2,(H,21,24,26).
What are the key properties of 5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 376.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yliminomethyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1421919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).