1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C19H15ClFN3O2S — CID 137144778

IUPAC1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCc1cc(C)cc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)c1
InChIInChI=1S/C19H15ClFN3O2S/c1-10-5-11(2)7-12(6-10)22-9-14-17(25)23-19(27)24(18(14)26)13-3-4-16(21)15(20)8-13/h3-9,26H,1-2H3,(H,23,25,27)/b22-9+
InChIKeyXXHKODXGTKPMND-LSFURLLWSA-N
MW403.87 g/mol
LogP4.76
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 137144778) has the molecular formula C19H15ClFN3O2S and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID137144778
Molecular FormulaC19H15ClFN3O2S
Molecular Weight403.87 g/mol
Exact Mass403.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCc1cc(C)cc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)c1
InChIInChI=1S/C19H15ClFN3O2S/c1-10-5-11(2)7-12(6-10)22-9-14-17(25)23-19(27)24(18(14)26)13-3-4-16(21)15(20)8-13/h3-9,26H,1-2H3,(H,23,25,27)/b22-9+
InChIKeyXXHKODXGTKPMND-LSFURLLWSA-N
XLogP4.76
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.76
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

1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 137144791
5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144766
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3657465
1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4033877
1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144816
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3470473
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144872
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840070
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 988539
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840075

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 137144778) is 1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is Cc1cc(C)cc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XXHKODXGTKPMND-LSFURLLWSA-N. The full InChI is InChI=1S/C19H15ClFN3O2S/c1-10-5-11(2)7-12(6-10)22-9-14-17(25)23-19(27)24(18(14)26)13-3-4-16(21)15(20)8-13/h3-9,26H,1-2H3,(H,23,25,27)/b22-9+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 403.87 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137144778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).