3-BR-N-(2,2,2-Trichloro-1-(3-(2-meo-5-nitro-phenyl)-thioureido)-ethyl)-benzamide
Basic information
- CAS
303754-81-6- Standard SMILES
COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)c1cccc(Br)c1)C(Cl)(Cl)Cl- InChIKey
DTHNVTSKJYDJPE-UHFFFAOYSA-N- Molecular formula
- C17H14BrCl3N4O4S
- Average molar mass
- 556.6 g/mol
- Monoisotopic mass
- 553.89847
Names & identifiers
- Preferred name
- 3-BR-N-(2,2,2-Trichloro-1-(3-(2-meo-5-nitro-phenyl)-thioureido)-ethyl)-benzamide
- IUPAC
- 3-bromo-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
Names & synonyms
AKOS001569420AKOS0219837013-BR-N-(2,2,2-TRICHLORO-1-(3-(2-MEO-5-NITRO-PHENYL)-THIOUREIDO)-ETHYL)-BENZAMIDE
Database identifiers
- CAS
303754-81-6- PubChem CID
- 4359240
- EC Number
- 148-400-5
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 637
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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