5-[[2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Basic information
- CAS
662162-99-4- Standard SMILES
CCN1C(=O)C(=Cc2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)C(=O)N(CC)C1=S- InChIKey
QCDBZZBIHLNPDO-UHFFFAOYSA-N- Molecular formula
- C22H22F3N3O2S
- Average molar mass
- 449.5 g/mol
- Monoisotopic mass
- 449.13848261
Names & identifiers
- Preferred name
- 5-[[2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
- IUPAC
- 5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 5-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-1,3-diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- Molecular formula
- C22H22F3N3O2S
- Molecular weight
- 449.4891896
Names & synonyms
5-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-1,3-diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedioneAN-648/41914141STL380267AKOS0004124945-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione5-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
Database identifiers
- CAS
662162-99-4- PubChem CID
- 1019094
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 77.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 742
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Compound notes
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