3-nitro-N-(2,2,2-trichloro-1-{[(2,5-dimethylphenyl)carbamothioyl]amino}ethyl)benzamide
Basic information
- CAS
302821-10-9- Standard SMILES
Cc1ccc(C)c(NC(=S)NC(NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1- InChIKey
TYBXMWREHWPMCV-UHFFFAOYSA-N- Molecular formula
- C18H17Cl3N4O3S
- Average molar mass
- 475.8 g/mol
- Monoisotopic mass
- 474.008695
Names & identifiers
- Preferred name
- 3-nitro-N-(2,2,2-trichloro-1-{[(2,5-dimethylphenyl)carbamothioyl]amino}ethyl)benzamide
- IUPAC
- 3-nitro-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
- English name
- 3-Nitro-N-(2,2,2-trichloro-1-(3-(2,5-dimethyl-Ph)-thioureido)-ethyl)-benzamide
- Molecular formula
- C18H17Cl3N4O3S
- Molecular weight
- 475.78
Names & synonyms
CBDivE_011825SCHEMBL52937833-nitro-N-(2,2,2-trichloro-1-{[(2,5-dimethylphenyl)carbamothioyl]amino}ethyl)benzamideSTK808444AKOS001605677AKOS0162884643-NITRO-N-(2,2,2-TRICHLORO-1-(3-(2,5-DIMETHYL-PH)-THIOUREIDO)-ETHYL)-BENZAMIDE3-nitro-N-[2,2,2-trichloro-1-({[(2,5-dimethylphenyl)amino]carbonothioyl}amino)ethyl]benzamideBenzamide, 3-nitro-N-[2,2,2-trichloro-1-[[[(2,5-dimethylphenyl)amino]thioxomethyl]amino]ethyl]-
Database identifiers
- CAS
302821-10-9- PubChem CID
- 2830004
- EC Number
- 148-486-4
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 614
Physicochemical properties
- Density
- 1.49 · 1.490±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.772 · 10.772±0.46(predicted)
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Compound notes
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