6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one

C13H12F4N2OS2 — CID 141485133

IUPAC6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one
SMILESCc1cc(F)c(C2=CC(=O)NC(S)N2)cc1SCC(F)(F)F
InChIInChI=1S/C13H12F4N2OS2/c1-6-2-8(14)7(3-10(6)22-5-13(15,16)17)9-4-11(20)19-12(21)18-9/h2-4,12,18,21H,5H2,1H3,(H,19,20)
InChIKeyGJQNRZYTIGXKDH-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.06
Rot. Bonds3

About 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one

6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one (PubChem CID 141485133) has the molecular formula C13H12F4N2OS2 and a molecular weight of 352.38 g/mol. Its IUPAC name is 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one
PubChem CID141485133
Molecular FormulaC13H12F4N2OS2
Molecular Weight352.38 g/mol
Exact Mass352.03
IUPAC Name6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one
SMILESCc1cc(F)c(C2=CC(=O)NC(S)N2)cc1SCC(F)(F)F
InChIInChI=1S/C13H12F4N2OS2/c1-6-2-8(14)7(3-10(6)22-5-13(15,16)17)9-4-11(20)19-12(21)18-9/h2-4,12,18,21H,5H2,1H3,(H,19,20)
InChIKeyGJQNRZYTIGXKDH-UHFFFAOYSA-N
XLogP3.06
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', '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-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one?
The IUPAC name of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one (CID 141485133) is 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one?
The canonical SMILES for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one is Cc1cc(F)c(C2=CC(=O)NC(S)N2)cc1SCC(F)(F)F.
What is the InChIKey of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one?
The InChIKey is GJQNRZYTIGXKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2OS2/c1-6-2-8(14)7(3-10(6)22-5-13(15,16)17)9-4-11(20)19-12(21)18-9/h2-4,12,18,21H,5H2,1H3,(H,19,20).
What are the key properties of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one?
6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one has a molecular weight of 352.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-sulfanyl-2,3-dihydro-1H-pyrimidin-4-one is sourced from PubChem (CID 141485133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).