1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C12H9ClFN3O2S — CID 137144791

IUPAC1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESC/N=C/c1c(O)n(-c2ccc(F)c(Cl)c2)c(=S)[nH]c1=O
InChIInChI=1S/C12H9ClFN3O2S/c1-15-5-7-10(18)16-12(20)17(11(7)19)6-2-3-9(14)8(13)4-6/h2-5,19H,1H3,(H,16,18,20)/b15-5+
InChIKeyYVZPKKIPGGQMLZ-PJQLUOCWSA-N
MW313.74 g/mol
LogP2.44
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one

1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 137144791) has the molecular formula C12H9ClFN3O2S and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID137144791
Molecular FormulaC12H9ClFN3O2S
Molecular Weight313.74 g/mol
Exact Mass313.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESC/N=C/c1c(O)n(-c2ccc(F)c(Cl)c2)c(=S)[nH]c1=O
InChIInChI=1S/C12H9ClFN3O2S/c1-15-5-7-10(18)16-12(20)17(11(7)19)6-2-3-9(14)8(13)4-6/h2-5,19H,1H3,(H,16,18,20)/b15-5+
InChIKeyYVZPKKIPGGQMLZ-PJQLUOCWSA-N
XLogP2.44
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 137144791) is 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one is C/N=C/c1c(O)n(-c2ccc(F)c(Cl)c2)c(=S)[nH]c1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YVZPKKIPGGQMLZ-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H9ClFN3O2S/c1-15-5-7-10(18)16-12(20)17(11(7)19)6-2-3-9(14)8(13)4-6/h2-5,19H,1H3,(H,16,18,20)/b15-5+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 313.74 g/mol, XLogP of 2.44, 2 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)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137144791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).