3-I-N-(2,2,2-Trichloro-1-(3-(2,5-dimethyl-phenyl)-thioureido)-ethyl)-benzamide
Basic information
- CAS
303754-31-6- Standard SMILES
Cc1ccc(C)c(NC(=S)NC(NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c1- InChIKey
YHFDPLAJJSWVSA-UHFFFAOYSA-N- Molecular formula
- C18H17Cl3IN3OS
- Average molar mass
- 556.7 g/mol
- Monoisotopic mass
- 554.92026
Names & identifiers
- Preferred name
- 3-I-N-(2,2,2-Trichloro-1-(3-(2,5-dimethyl-phenyl)-thioureido)-ethyl)-benzamide
- IUPAC
- 3-iodo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
Names & synonyms
AKOS0244193493-I-N-(2,2,2-TRICHLORO-1-(3-(2,5-DIMETHYL-PHENYL)-THIOUREIDO)-ETHYL)-BENZAMIDE
Database identifiers
- CAS
303754-31-6- PubChem CID
- 3595136
- EC Number
- 148-569-5
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 85.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 534
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