Basic information
- CAS
112163-08-3- Standard SMILES
CNC(=S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1- InChIKey
XSEJCTGNSABCOW-UHFFFAOYSA-N- Molecular formula
- C16H25NOS
- Average molar mass
- 279.4 g/mol
- Monoisotopic mass
- 279.16568559
Names & identifiers
- Preferred name
- 3,5-Ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide
- IUPAC
- 3,5-ditert-butyl-4-hydroxy-N-methylbenzenecarbothioamide
Names & synonyms
3,5-DITERT-BUTYL-4-HYDROXY-N-METHYLBENZENECARBOTHIOAMIDE112163-08-3MLS000777576SCHEMBL6954949CHEMBL14646153,5-di-tert-butyl-4-hydroxy-N-methylbenzenecarbothioamideDTXSID801320829HMS2751O24STK529902AKOS005462563NCGC00337081-01SMR000413970
Show more names
AB01330544-023,5-Di-tert-butyl-4-hydroxy-N-methyl-thiobenzamide3,5-di-tert-butyl-4-hydroxy-N-methylbenzothioamide3,5-Di-tert-butyl-4-hydroxy-N-methylbenzene-1-carbothioamide
Database identifiers
- CAS
112163-08-3- PubChem CID
- 854751
- DTXSID
DTXSID801320829- ChEMBL
CHEMBL1464615
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 303
Experimental & physicochemical properties
Solubility13.4 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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