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

C17H11F2N3O2S — CID 2844560

IUPAC1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(F)cc1
InChIInChI=1S/C17H11F2N3O2S/c18-10-1-5-12(6-2-10)20-9-14-15(23)21-17(25)22(16(14)24)13-7-3-11(19)4-8-13/h1-9,24H,(H,21,23,25)/b20-9+
InChIKeyREBRTTMHRJAAGB-AWQFTUOYSA-N
MW359.36 g/mol
LogP3.63
Rot. Bonds3

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

1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 2844560) has the molecular formula C17H11F2N3O2S and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID2844560
Molecular FormulaC17H11F2N3O2S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Name1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(F)cc1
InChIInChI=1S/C17H11F2N3O2S/c18-10-1-5-12(6-2-10)20-9-14-15(23)21-17(25)22(16(14)24)13-7-3-11(19)4-8-13/h1-9,24H,(H,21,23,25)/b20-9+
InChIKeyREBRTTMHRJAAGB-AWQFTUOYSA-N
XLogP3.63
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.63
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

2-Thioxo-dihydropyrimidine-4,6-dione, 1-phenyl-5-[(2-piperazin-1-yl-ethylamino)methylene]-
CID 1571433
(5E)-1-(2-fluorophenyl)-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1557218
(5E)-1-(4-fluorophenyl)-5-(1H-indol-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 135469945
5-(Aminomethylidene)-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 288290
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1967839
(5Z)-3-(4-fluorophenyl)-5-[(heptylamino)methylidene]-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3818248
(5E)-1-(3-fluorophenyl)-5-(1H-indol-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 135458290
5-(1H-indol-3-ylmethylene)-1-(2-methylphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 135403101
5-(Anilinomethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 942324
(5Z)-3-(4-fluorophenyl)-6-hydroxy-5-({[2-(piperidin-1-yl)ethyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 1598812
(5E)-5-({[2-(4-acetylpiperazin-1-yl)ethyl]amino}methylidene)-1-(4-fluorophenyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3406386
1-(2-Fluorophenyl)-5-[[4-(4-morpholinyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 988533

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 2844560) is 1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is REBRTTMHRJAAGB-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H11F2N3O2S/c18-10-1-5-12(6-2-10)20-9-14-15(23)21-17(25)22(16(14)24)13-7-3-11(19)4-8-13/h1-9,24H,(H,21,23,25)/b20-9+.
What are the key properties of 1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 359.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 2844560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).