Basic information
- CAS
58470-74-9- Standard SMILES
Cn1c(O)c(C2=Nc3ccc(Sc4ccccc4)c4cccc2c34)c(=O)n(C)c1=O- InChIKey
ZKKFUSFTQZGTKV-UHFFFAOYSA-N- Molecular formula
- C23H17N3O3S
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.09906259
Overview
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Names & identifiers
- Preferred name
- 1,3-Dimethyl-5-(6-(phenylthio)benz(cd)indol-2(1H)-ylidene)barbituric acid
- IUPAC
- 6-hydroxy-1,3-dimethyl-5-(6-phenylsulfanylbenzo[cd]indol-2-yl)pyrimidine-2,4-dione
- English name
- 1,3-dimethyl-5-[6-(phenylthio)benz[cd]indol-2(1H)-ylidene]barbituric acid
- Molecular formula
- C23H17N3O3S
- Molecular weight
- 415.46
Names & synonyms
58470-74-91,3-Dimethyl-5-(6-(phenylthio)benz(cd)indol-2(1H)-ylidene)barbituric acid1,3-dimethyl-5-[6-(phenylthio)benz[cd]indol-2(1H)-ylidene]barbituric acidEINECS 261-270-5SCHEMBL13659864DTXSID40974014ZKKFUSFTQZGTKV-UHFFFAOYSA-NDB-301068NS000527481,3-Dimethyl-5-[6-(phenylsulfanyl)benzo[cd]indol-2(1H)-ylidene]-1,3-diazinane-2,4,6-trione1,3-dimethyl-5-[6-(phenylthio)benz[cd]indol-2(1H)-ylidene]-2,4,6(1H,3H,5H)-Pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-[6-(phenylthio)benz[cd]indol-2(1H)-ylidene]-
Database identifiers
- CAS
58470-74-9- PubChem CID
- 94065
- DTXSID
DTXSID40974014- EC Number
- 261-270-5
- Nikkaji
- J296.949A
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 98.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 804
Physicochemical properties
- Boiling point
- 594.1 · 594.1±60.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- -2.45 · -2.45±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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