1-(3-Fluorophenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Completing data — refresh the page later to see the latest
Basic information
- CAS
444552-58-3- Standard SMILES
O=C1NC(=S)N(c2cccc(F)c2)C(=O)C1=Cc1cccn1-c1ccccc1- InChIKey
IDJOWPHEXISPKE-UHFFFAOYSA-N- Molecular formula
- C21H14FN3O2S
- Average molar mass
- 391.4 g/mol
- Monoisotopic mass
- 391.07907603
Names & identifiers
- Preferred name
- 1-(3-Fluorophenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- IUPAC
- 1-(3-fluorophenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 1-(3-fluorophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- Molecular formula
- C21H14FN3O2S
- Molecular weight
- 391.42
Names & synonyms
(5E)-1-(3-fluorophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione1-(3-fluorophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione4,6(1H,5H)-Pyrimidinedione, 1-(3-fluorophenyl)dihydro-5-[(1-phenyl-1H-pyrrol-2-yl)methylene]-2-thioxo-(5E)-1-(3-fluorophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
Database identifiers
- CAS
444552-58-3- PubChem CID
- 1235547
Properties
Computed structural propertiesFilling in
- XLogP
- 3.8
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 677
Physicochemical properties
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 5.9 · 5.90±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…