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

C12H6F6N2OS2 — CID 139907490

IUPAC2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1-c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C12H6F6N2OS2/c13-11(14,15)8-5-9(21)20(10(22)19-8)6-2-1-3-7(4-6)23-12(16,17)18/h1-5H,(H,19,22)
InChIKeyAPBCFCXMAYQAFS-UHFFFAOYSA-N
MW372.32 g/mol
LogP4.53
Rot. Bonds2

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

2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one (PubChem CID 139907490) has the molecular formula C12H6F6N2OS2 and a molecular weight of 372.32 g/mol. Its IUPAC name is 2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one
PubChem CID139907490
Molecular FormulaC12H6F6N2OS2
Molecular Weight372.32 g/mol
Exact Mass371.98
IUPAC Name2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1-c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C12H6F6N2OS2/c13-11(14,15)8-5-9(21)20(10(22)19-8)6-2-1-3-7(4-6)23-12(16,17)18/h1-5H,(H,19,22)
InChIKeyAPBCFCXMAYQAFS-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-[3-(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

Related Compounds

3-phenyl-2-thioxo-6-(trifluoromethyl)-2,3-dihydro-4(1H)-pyrimidinone
CID 1480541
1-(3,5-Difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 71568395
3-(2,4-difluorophenyl)-5-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
CID 19438647
[3-(Trifluoromethylcarbamoylamino)phenyl] thiocyanate
CID 54297676
5-amino-6-[2-(trifluoromethylsulfanyl)anilino]-1H-pyridin-2-one
CID 67312112
[3-(Trifluoromethylsulfanyl)phenyl]urea
CID 69375069
3-(3-sulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 135205902
2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one
CID 139907633
2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one
CID 139907634
3-(3-methylsulfanylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
CID 139907660
3-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
CID 139907688
2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one
CID 139907696

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one (CID 139907490) is 2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one is O=c1cc(C(F)(F)F)[nH]c(=S)n1-c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one?
The InChIKey is APBCFCXMAYQAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2OS2/c13-11(14,15)8-5-9(21)20(10(22)19-8)6-2-1-3-7(4-6)23-12(16,17)18/h1-5H,(H,19,22).
What are the key properties of 2-sulfanylidene-6-(trifluoromethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one?
2-sulfanylidene-6-(trifluoromethyl)-3-[3-(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-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-4-one is sourced from PubChem (CID 139907490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).