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

C18H14FN3O3S — CID 1134253

IUPAC5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc(F)cc3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C18H14FN3O3S/c1-25-14-8-6-13(7-9-14)22-17(24)15(16(23)21-18(22)26)10-20-12-4-2-11(19)3-5-12/h2-10,24H,1H3,(H,21,23,26)/b20-10+
InChIKeySOAHKFVQDNNSSP-KEBDBYFISA-N
MW371.39 g/mol
LogP3.50
Rot. Bonds4

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

5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1134253) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID1134253
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc(F)cc3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C18H14FN3O3S/c1-25-14-8-6-13(7-9-14)22-17(24)15(16(23)21-18(22)26)10-20-12-4-2-11(19)3-5-12/h2-10,24H,1H3,(H,21,23,26)/b20-10+
InChIKeySOAHKFVQDNNSSP-KEBDBYFISA-N
XLogP3.50
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.50
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

(Z)-1-benzyl-5-(((4-ethoxyphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 3410008
(5Z)-5-({[2-(dimethylamino)ethyl]amino}methylidene)-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 3480949
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 659890
(5E)-5-[(cyclopropylamino)methylidene]-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 1396359
(Z)-5-(((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino)methylene)-1-(4-methoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1967791
(5Z)-5-{[(4-methoxyphenyl)amino]methylidene}-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2244543
(2E)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 786726
5-{[(4-methoxyphenyl)amino]methylene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1375948
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[[2-(diethylamino)ethyl]amino]methylene]-1-(4-ethoxyphenyl)-
CID 559518
5-(1H-Indol-3-ylmethylene)-1-(4-methoxy-phenyl)-pyrimidine-2,4,6-trione
CID 135420646
(5E)-5-[1-(cyclopropylamino)ethylidene]-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 3627733
(E)-5-(((2-(4-acetylpiperazin-1-yl)ethyl)amino)methylene)-1-(4-methoxyphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 3428769

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 1134253) is 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(-n2c(O)c(/C=N/c3ccc(F)cc3)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SOAHKFVQDNNSSP-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-25-14-8-6-13(7-9-14)22-17(24)15(16(23)21-18(22)26)10-20-12-4-2-11(19)3-5-12/h2-10,24H,1H3,(H,21,23,26)/b20-10+.
What are the key properties of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 371.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1134253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).