3-Nitro-N-(2,2,2-tri-CL-1-(((2,4,6-tri-CL-anilino)carbothioyl)amino)ET)benzamide
Basic information
- CAS
324769-62-2- Standard SMILES
O=C(NC(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1- InChIKey
JODFXFAPYDAWQK-UHFFFAOYSA-N- Molecular formula
- C16H10Cl6N4O3S
- Average molar mass
- 551.1 g/mol
- Monoisotopic mass
- 547.860478
Names & identifiers
- Preferred name
- 3-Nitro-N-(2,2,2-tri-CL-1-(((2,4,6-tri-CL-anilino)carbothioyl)amino)ET)benzamide
- IUPAC
- 3-nitro-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide
- English name
- 3-Nitro-N-(2,2,2-tri-Cl-1-(((2,4,6-tri-Cl-anilino)carbothioyl)amino)Et)benzamide
- Molecular formula
- C16H10Cl6N4O3S
- Molecular weight
- 551.06
Names & synonyms
AKOS001605418AKOS0219844883-NITRO-N-(2,2,2-TRI-CL-1-(((2,4,6-TRI-CL-ANILINO)CARBOTHIOYL)AMINO)ET)BENZAMIDEBenzamide, 3-nitro-N-[2,2,2-trichloro-1-[[thioxo[(2,4,6-trichlorophenyl)amino]methyl]amino]ethyl]-
Database identifiers
- CAS
324769-62-2- PubChem CID
- 4136885
- EC Number
- 169-051-5
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 637
Physicochemical properties
- Density
- 1.708 · 1.708±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.898 · 5.898±0.10(predicted)
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Compound notes
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