6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one

C13H10F4N2OS2 — CID 118949060

IUPAC6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(F)c(-c2cc(=O)[nH]c(=S)[nH]2)cc1SCC(F)(F)F
InChIInChI=1S/C13H10F4N2OS2/c1-6-2-8(14)7(3-10(6)22-5-13(15,16)17)9-4-11(20)19-12(21)18-9/h2-4H,5H2,1H3,(H2,18,19,20,21)
InChIKeyIHWIGLOXXIZMOA-UHFFFAOYSA-N
MW350.36 g/mol
LogP4.20
Rot. Bonds3

About 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 118949060) has the molecular formula C13H10F4N2OS2 and a molecular weight of 350.36 g/mol. Its IUPAC name is 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID118949060
Molecular FormulaC13H10F4N2OS2
Molecular Weight350.36 g/mol
Exact Mass350.02
IUPAC Name6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(F)c(-c2cc(=O)[nH]c(=S)[nH]2)cc1SCC(F)(F)F
InChIInChI=1S/C13H10F4N2OS2/c1-6-2-8(14)7(3-10(6)22-5-13(15,16)17)9-4-11(20)19-12(21)18-9/h2-4H,5H2,1H3,(H2,18,19,20,21)
InChIKeyIHWIGLOXXIZMOA-UHFFFAOYSA-N
XLogP4.20
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 118949060) is 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cc(F)c(-c2cc(=O)[nH]c(=S)[nH]2)cc1SCC(F)(F)F.
What is the InChIKey of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is IHWIGLOXXIZMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2OS2/c1-6-2-8(14)7(3-10(6)22-5-13(15,16)17)9-4-11(20)19-12(21)18-9/h2-4H,5H2,1H3,(H2,18,19,20,21).
What are the key properties of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 350.36 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 118949060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).