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

C18H15FN4O2S — CID 3733071

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NNc1ccccc1
InChIInChI=1S/C18H15FN4O2S/c19-13-8-6-12(7-9-13)11-23-17(25)15(16(24)21-18(23)26)10-20-22-14-4-2-1-3-5-14/h1-10,22,25H,11H2,(H,21,24,26)
InChIKeyNRXFGGLZIBPCCW-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.24
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 3733071) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID3733071
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NNc1ccccc1
InChIInChI=1S/C18H15FN4O2S/c19-13-8-6-12(7-9-13)11-23-17(25)15(16(24)21-18(23)26)10-20-22-14-4-2-1-3-5-14/h1-10,22,25H,11H2,(H,21,24,26)
InChIKeyNRXFGGLZIBPCCW-UHFFFAOYSA-N
XLogP3.24
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135481406
N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1397609
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]pyrimidine-2,4-dione
CID 135420761
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4563166
1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135830730
[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135821968
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
6-hydroxy-5-[(Z)-(phenylhydrazinylidene)methyl]-1H-pyrimidine-2,4-dione
CID 135455301
methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
CID 3928481
1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 3768498
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 3733071) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c(O)c1C=NNc1ccccc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NRXFGGLZIBPCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c19-13-8-6-12(7-9-13)11-23-17(25)15(16(24)21-18(23)26)10-20-22-14-4-2-1-3-5-14/h1-10,22,25H,11H2,(H,21,24,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 370.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3733071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).