[5-[(Carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
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Basic information
- CAS
494759-60-3- Standard SMILES
COc1ccc(C=NNC(N)=S)cc1OC(=O)c1ccccc1- InChIKey
AMJALWSLNUODKC-UHFFFAOYSA-N- Molecular formula
- C16H15N3O3S
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.08341252
Names & identifiers
- Preferred name
- [5-[(Carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
- IUPAC
- [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
- English name
- 5-[2-(aminocarbothioyl)carbohydrazonoyl]-2-methoxyphenyl benzoate
- Molecular formula
- C16H15N3O3S
- Molecular weight
- 329.38
Names & synonyms
HMS2385F145-[(2-carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl benzoate5-[2-(aminocarbothioyl)carbohydrazonoyl]-2-methoxyphenyl benzoate
Database identifiers
- CAS
494759-60-3- PubChem CID
- 900236
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Boiling point
- 549.67 · 549.670±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.279 · 1.279±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.128 · 11.128±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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