Acetamide, 2-(4-((((4-(chloromethyl)phenyl)amino)thioxomethyl)amino)phenoxy)-N,N-dicyclohexyl-
Basic information
- CAS
76870-16-1- Standard SMILES
O=C(COc1ccc(NC(=S)Nc2ccc(CCl)cc2)cc1)N(C1CCCCC1)C1CCCCC1- InChIKey
ZJPMAJXLLZZWRD-UHFFFAOYSA-N- Molecular formula
- C28H36ClN3O2S
- Average molar mass
- 514.1 g/mol
- Monoisotopic mass
- 513.2216763
Names & identifiers
- Preferred name
- Acetamide, 2-(4-((((4-(chloromethyl)phenyl)amino)thioxomethyl)amino)phenoxy)-N,N-dicyclohexyl-
- IUPAC
- 2-[4-[[4-(chloromethyl)phenyl]carbamothioylamino]phenoxy]-N,N-dicyclohexylacetamide
- English name
- 2-(4-((((4-(Chloromethyl)phenyl)amino)thioxomethyl)amino)phenoxy)-N,N- dicyclohexylacetamide
- Molecular formula
- C28H36ClN3O2S
- Molecular weight
- 514.12
Names & synonyms
76870-16-1Acetamide, 2-(4-((((4-(chloromethyl)phenyl)amino)thioxomethyl)amino)phenoxy)-N,N-dicyclohexyl-2-(4-((((4-(Chloromethyl)phenyl)amino)thioxomethyl)amino)phenoxy)-N,N-dicyclohexylacetamideDTXSID80227672RefChem:314421DTXCID301501632-[4-({[4-(Chloromethyl)phenyl]carbamothioyl}amino)phenoxy]-N,N-dicyclohexylacetamide2-(4-((((4-(Chloromethyl)phenyl)amino)thioxomethyl)amino)phenoxy)-N,N- dicyclohexylacetamideAcetamide, 2-[4-[[[[4-(chloromethyl)phenyl]amino]thioxomethyl]amino]phenoxy]-N,N-dicyclohexyl-
Database identifiers
- CAS
76870-16-1- PubChem CID
- 3059614
- DTXSID
DTXSID80227672
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 85.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 635
Physicochemical properties
- Melting point
- 147 · 147-148 °C
- Boiling point
- 669.9 · 669.9±65.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 12.18 · 12.18±0.70(Predicted)
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Compound notes
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