5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

C18H22N4O2S — CID 1418240

IUPAC5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=S
InChIInChI=1S/C18H22N4O2S/c1-21-17(24)15(16(23)20-18(21)25)11-19-14-7-9-22(10-8-14)12-13-5-3-2-4-6-13/h2-6,11,14,24H,7-10,12H2,1H3,(H,20,23,25)/b19-11+
InChIKeyKHADIZISUBFFDL-YBFXNURJSA-N
MW358.47 g/mol
LogP2.23
Rot. Bonds4

About 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 1418240) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID1418240
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=S
InChIInChI=1S/C18H22N4O2S/c1-21-17(24)15(16(23)20-18(21)25)11-19-14-7-9-22(10-8-14)12-13-5-3-2-4-6-13/h2-6,11,14,24H,7-10,12H2,1H3,(H,20,23,25)/b19-11+
InChIKeyKHADIZISUBFFDL-YBFXNURJSA-N
XLogP2.23
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.23
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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Related Compounds

5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1394458
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1415725
5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 665850
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-chlorophenol
CID 135595403
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 135900843
N-(1-benzylpiperidin-4-yl)-1-[4-ethyl-3-methyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine;hydrochloride
CID 137053725
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-methyl-6-triphenylsilylphenol
CID 136711915
1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3656484
2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol
CID 135598272
1-benzyl-4-isothiocyanatopiperidine
CID 11806546
1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840187

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 1418240) is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=S.
What is the InChIKey of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KHADIZISUBFFDL-YBFXNURJSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-21-17(24)15(16(23)20-18(21)25)11-19-14-7-9-22(10-8-14)12-13-5-3-2-4-6-13/h2-6,11,14,24H,7-10,12H2,1H3,(H,20,23,25)/b19-11+.
What are the key properties of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 358.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1418240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).