2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one

C12H6F6N2OS2 — CID 139907696

IUPAC2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H6F6N2OS2/c13-11(14,15)8-5-9(21)20(10(22)19-8)6-1-3-7(4-2-6)23-12(16,17)18/h1-5H,(H,19,22)
InChIKeyBURLJZFNMVOAPA-UHFFFAOYSA-N
MW372.32 g/mol
LogP4.53
Rot. Bonds2

About 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one

2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one (PubChem CID 139907696) has the molecular formula C12H6F6N2OS2 and a molecular weight of 372.32 g/mol. Its IUPAC name is 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one
PubChem CID139907696
Molecular FormulaC12H6F6N2OS2
Molecular Weight372.32 g/mol
Exact Mass371.98
IUPAC Name2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H6F6N2OS2/c13-11(14,15)8-5-9(21)20(10(22)19-8)6-1-3-7(4-2-6)23-12(16,17)18/h1-5H,(H,19,22)
InChIKeyBURLJZFNMVOAPA-UHFFFAOYSA-N
XLogP4.53
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one (CID 139907696) is 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one is O=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one?
The InChIKey is BURLJZFNMVOAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2OS2/c13-11(14,15)8-5-9(21)20(10(22)19-8)6-1-3-7(4-2-6)23-12(16,17)18/h1-5H,(H,19,22).
What are the key properties of 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one?
2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one has a molecular weight of 372.32 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one is sourced from PubChem (CID 139907696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).