3-ME-N-(2,2,2-Trichloro-1-(((4-ethoxyanilino)carbothioyl)amino)ethyl)butanamide
Basic information
- CAS
314750-88-4- Standard SMILES
CCOc1ccc(NC(=S)NC(NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1- InChIKey
RZMLXCCBALWXGG-UHFFFAOYSA-N- Molecular formula
- C16H22Cl3N3O2S
- Average molar mass
- 426.8 g/mol
- Monoisotopic mass
- 425.049831
Names & identifiers
- Preferred name
- 3-ME-N-(2,2,2-Trichloro-1-(((4-ethoxyanilino)carbothioyl)amino)ethyl)butanamide
- IUPAC
- 3-methyl-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]butanamide
- English name
- 3-Me-N-(2,2,2-trichloro-1-(((4-ethoxyanilino)carbothioyl)amino)ethyl)butanamide
- Molecular formula
- C16H22Cl3N3O2S
- Molecular weight
- 426.79
Names & synonyms
CBMicro_029573AKOS002686845BIM-0029436.P0013-ME-N-(2,2,2-TRICHLORO-1-(((4-ETHOXYANILINO)CARBOTHIOYL)AMINO)ETHYL)BUTANAMIDE3-methyl-N-[2,2,2-trichloro-1-({[(4-ethoxyphenyl)amino]carbonothioyl}amino)ethyl]butanamideButanamide, 3-methyl-N-[2,2,2-trichloro-1-[[[(4-ethoxyphenyl)amino]thioxomethyl]amino]ethyl]-
Database identifiers
- CAS
314750-88-4- PubChem CID
- 2831699
- EC Number
- 126-692-5
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 94.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 439
Physicochemical properties
- Density
- 1.335 · 1.335±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.172 · 11.172±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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