Basic information
- CAS
461431-57-2- Standard SMILES
CN1C(=O)C(=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N(C)C1=S- InChIKey
RSQQCAKJMUPLTQ-UHFFFAOYSA-N- Molecular formula
- C22H17Cl2N3O2S
- Average molar mass
- 458.4 g/mol
- Monoisotopic mass
- 457.0418534
Names & identifiers
- Preferred name
- 5-{[1-(2,4-dichlorobenzyl)-1H-indol-3-yl]methylidene}-1,3-dimethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
- IUPAC
- 5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
- English name
- 5-{[1-(2,4-dichlorobenzyl)-1H-indol-3-yl]methylene}-1,3-dimethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
- Molecular formula
- C22H17Cl2N3O2S
- Molecular weight
- 458.36
Names & synonyms
461431-57-25-{[1-(2,4-dichlorobenzyl)-1H-indol-3-yl]methylidene}-1,3-dimethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione5-[[1-[(2,4-Dichlorophenyl)methyl]-1H-indol-3-yl]methylene]dihydro-1,3-dimethyl-2-thioxo-4,6(1H,5H)-pyrimidinedioneAO-081/15045335DTXSID301106753STK188138AKOS0003263425-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione5-({1-[(2,4-dichlorophenyl)methyl]-1H-indol-3-yl}methylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione5-{[1-(2,4-dichlorobenzyl)-1H-indol-3-yl]methylene}-1,3-dimethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione4,6(1H,5H)-Pyrimidinedione, 5-[[1-[(2,4-dichlorophenyl)methyl]-1H-indol-3-yl]methylene]dihydro-1,3-dimethyl-2-thioxo-
Database identifiers
- CAS
461431-57-2- PubChem CID
- 985231
- DTXSID
DTXSID301106753
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 77.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 735
Physicochemical properties
- Boiling point
- 619.3 · 619.3±65.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- -2.39 · -2.39±0.20(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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