[4-[(Carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
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Basic information
- CAS
494757-35-6- Standard SMILES
COc1cc(C=NNC(N)=S)ccc1OC(=O)c1ccc(C)cc1- InChIKey
KLXPZXMGFWZKIO-UHFFFAOYSA-N- Molecular formula
- C17H17N3O3S
- Average molar mass
- 343.4 g/mol
- Monoisotopic mass
- 343.09906259
Names & identifiers
- Preferred name
- [4-[(Carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
- IUPAC
- [4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
- English name
- 4-[2-(aminocarbothioyl)carbohydrazonoyl]-2-methoxyphenyl 4-methylbenzoate
- Molecular formula
- C17H17N3O3S
- Molecular weight
- 343.4
Names & synonyms
HMS2352N164-[2-(aminocarbothioyl)carbohydrazonoyl]-2-methoxyphenyl 4-methylbenzoate
Database identifiers
- CAS
494757-35-6- PubChem CID
- 900215
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 464
Physicochemical properties
- Melting point
- 225 · 225-226 °C
- Boiling point
- 564.619 · 564.619±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.26 · 1.260±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.105 · 11.105±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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