2-(4-chlorobenzylidene)-N-(4-methoxyphenyl) hydrazinecarbothioamide
Basic information
- CAS
281213-04-5- Standard SMILES
COc1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2)cc1- InChIKey
MQPIPHAAKGFVCN-LICLKQGHSA-N- Molecular formula
- C15H14ClN3OS
- Average molar mass
- 319.8 g/mol
- Monoisotopic mass
- 319.0546109
Names & identifiers
- Preferred name
- 2-(4-chlorobenzylidene)-N-(4-methoxyphenyl) hydrazinecarbothioamide
- IUPAC
- 1-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
- English name
- 4-Chlorobenzaldehyde N-(4-methoxyphenyl)thiosemicarbazone
- Molecular formula
- C15H14ClN3OS
- Molecular weight
- 319.81
Names & synonyms
CHEMBL4283929HMS558E21CCG-124NSC748523AKOS024404518NSC-748523NS000969172-(4-chlorobenzylidene)-N-(4-methoxyphenyl) hydrazinecarbothioamide4-CHLOROBENZALDEHYDE N-(4-METHOXYPHENYL)THIOSEMICARBAZONEHydrazinecarbothioamide, 2-[(4-chlorophenyl)methylene]-N-(4-methoxyphenyl)-
Database identifiers
- CAS
281213-04-5- PubChem CID
- 9566080
- ChEMBL
CHEMBL4283929- EC Number
- 114-419-2
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 77.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 351
Physicochemical properties
- Melting point
- 188 · 188-190 °C(Solvent: Ethanol)
- Boiling point
- 448.196 · 448.196±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.255 · 1.255±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.494 · 10.494±0.70(predicted)
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Compound notes
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