1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C15H16FN3O2S — CID 4615616

IUPAC1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/c2cccc(F)c2)c(=O)[nH]c1=S
InChIInChI=1S/C15H16FN3O2S/c1-3-9(2)19-14(21)12(13(20)18-15(19)22)8-17-11-6-4-5-10(16)7-11/h4-9,21H,3H2,1-2H3,(H,18,20,22)/b17-8+
InChIKeyIEAWNAGJIURXLO-CAOOACKPSA-N
MW321.38 g/mol
LogP3.47
Rot. Bonds4

About 1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 4615616) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID4615616
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/c2cccc(F)c2)c(=O)[nH]c1=S
InChIInChI=1S/C15H16FN3O2S/c1-3-9(2)19-14(21)12(13(20)18-15(19)22)8-17-11-6-4-5-10(16)7-11/h4-9,21H,3H2,1-2H3,(H,18,20,22)/b17-8+
InChIKeyIEAWNAGJIURXLO-CAOOACKPSA-N
XLogP3.47
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3484989
5-[(2-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3820624
1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135830730
1-butan-2-yl-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3656484
1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 938429
5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135784170
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592
1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135830716
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784234
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840075
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 4615616) is 1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCC(C)n1c(O)c(/C=N/c2cccc(F)c2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is IEAWNAGJIURXLO-CAOOACKPSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-3-9(2)19-14(21)12(13(20)18-15(19)22)8-17-11-6-4-5-10(16)7-11/h4-9,21H,3H2,1-2H3,(H,18,20,22)/b17-8+.
What are the key properties of 1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 321.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4615616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).