4-Bromo-2-(2-((ethylamino)carbothioyl)carbohydrazonoyl)phenyl 2-methylbenzoate
Basic information
- CAS
868558-12-7- Standard SMILES
CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C- InChIKey
STKMXJTUIORVBE-SRZZPIQSSA-N- Molecular formula
- C18H18BrN3O2S
- Average molar mass
- 420.3 g/mol
- Monoisotopic mass
- 419.03031
Names & identifiers
- Preferred name
- 4-Bromo-2-(2-((ethylamino)carbothioyl)carbohydrazonoyl)phenyl 2-methylbenzoate
- IUPAC
- [4-bromo-2-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
- English name
- 4-Bromo-2-(2-((ethylamino)carbothioyl)carbohydrazonoyl)phenyl 2-methylbenzoate
- Molecular formula
- C18H18BrN3O2S
- Molecular weight
- 420.32
Names & synonyms
AKOS0244135904-BROMO-2-(2-((ETHYLAMINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 2-METHYLBENZOATEBenzoic acid, 2-methyl-, 4-bromo-2-[[2-[(ethylamino)thioxomethyl]hydrazinylidene]methyl]phenyl ester
Database identifiers
- CAS
868558-12-7- PubChem CID
- 9636710
- EC Number
- 136-073-1
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 489
Physicochemical properties
- Boiling point
- 562.635 · 562.635±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.389 · 1.389±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.755 · 10.755±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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