3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one

C19H14FN3OS2 — CID 59120437

IUPAC3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H14FN3OS2/c1-21-16-18(26-3)22-17(12-4-10-15(25-2)11-5-12)23(19(16)24)14-8-6-13(20)7-9-14/h4-11H,2-3H3
InChIKeyLHBQNGKVOPPBLF-UHFFFAOYSA-N
MW383.47 g/mol
LogP5.03
Rot. Bonds4

About 3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one

3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one (PubChem CID 59120437) has the molecular formula C19H14FN3OS2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
PubChem CID59120437
Molecular FormulaC19H14FN3OS2
Molecular Weight383.47 g/mol
Exact Mass383.06
IUPAC Name3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H14FN3OS2/c1-21-16-18(26-3)22-17(12-4-10-15(25-2)11-5-12)23(19(16)24)14-8-6-13(20)7-9-14/h4-11H,2-3H3
InChIKeyLHBQNGKVOPPBLF-UHFFFAOYSA-N
XLogP5.03
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one (CID 59120437) is 3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one is [C-]#[N+]c1c(SC)nc(-c2ccc(SC)cc2)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one?
The InChIKey is LHBQNGKVOPPBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS2/c1-21-16-18(26-3)22-17(12-4-10-15(25-2)11-5-12)23(19(16)24)14-8-6-13(20)7-9-14/h4-11H,2-3H3.
What are the key properties of 3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one?
3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one has a molecular weight of 383.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one is sourced from PubChem (CID 59120437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).