3-nitro-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide
Basic information
- CAS
294654-94-7- Standard SMILES
O=C(NC(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1- InChIKey
HOEDUIMRRLHLIN-UHFFFAOYSA-N- Molecular formula
- C16H12Cl3N5O5S
- Average molar mass
- 492.7 g/mol
- Monoisotopic mass
- 490.962473
Names & identifiers
- Preferred name
- 3-nitro-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide
- IUPAC
- 3-nitro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
Names & synonyms
3-nitro-N-(2,2,2-trichloro-1-{[(4-nitrophenyl)carbamothioyl]amino}ethyl)benzamide3-nitro-N-[2,2,2-trichloro-1-({[(4-nitrophenyl)amino]carbonothioyl}amino)ethyl]benzamideCBDivE_002912SCHEMBL5301245STK369346AKOS001605640AKOS021984486ST510578193-NITRO-N-(2,2,2-TRICHLORO-1-(3-(4-NITRO-PHENYL)-THIOUREIDO)-ETHYL)-BENZAMIDE(3-nitrophenyl)-N-[2,2,2-trichloro-1-({[(4-nitrophenyl)amino]thioxomethyl}amin o)ethyl]carboxamide
Database identifiers
- CAS
294654-94-7- PubChem CID
- 2830003
- EC Number
- 148-489-0
- Nikkaji
- J2.350.681E
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 177 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 661
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Compound notes
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