2-(Benzyloxy)-5-bromobenzaldehyde N-(4-methoxyphenyl)thiosemicarbazone
Basic information
- CAS
880061-80-3- Standard SMILES
COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1- InChIKey
YOTCIMITTBFFGL-ZVHZXABRSA-N- Molecular formula
- C22H20BrN3O2S
- Average molar mass
- 470.4 g/mol
- Monoisotopic mass
- 469.04596
Names & identifiers
- Preferred name
- 2-(Benzyloxy)-5-bromobenzaldehyde N-(4-methoxyphenyl)thiosemicarbazone
- IUPAC
- 1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
- English name
- 2-(Benzyloxy)-5-bromobenzaldehyde N-(4-methoxyphenyl)thiosemicarbazone
- Molecular formula
- C22H20BrN3O2S
- Molecular weight
- 470.38
Names & synonyms
AKOS0244043062-(BENZYLOXY)-5-BROMOBENZALDEHYDE N-(4-METHOXYPHENYL)THIOSEMICARBAZONEHydrazinecarbothioamide, 2-[[5-bromo-2-(phenylmethoxy)phenyl]methylene]-N-(4-methoxyphenyl)-
Database identifiers
- CAS
880061-80-3- PubChem CID
- 9608517
- EC Number
- 120-073-3
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 522
Physicochemical properties
- Boiling point
- 593.905 · 593.905±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.35 · 1.350±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.362 · 10.362±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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