Basic information
- CAS
679798-82-4- Standard SMILES
COc1ccccc1N1CN(CCc2ccccc2)CNC1=S- InChIKey
GIWJBXDWEIKPAK-UHFFFAOYSA-N- Molecular formula
- C18H21N3OS
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.14053348
Names & identifiers
- Preferred name
- 1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
- IUPAC
- 1-(2-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
Names & synonyms
1-(2-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione679798-82-4AQ-090/41740719MLS000559998CHEMBL14494161-(2-methoxyphenyl)-5-phenethyl-1,3,5-triazinane-2-thioneDTXSID901326294HMS2811F07STL146294AKOS001689603SMR0004393881-(2-Methoxy-phenyl)-5-phenethyl-[1,3,5]triazinane-2-thione
Database identifiers
- CAS
679798-82-4- PubChem CID
- 751683
- DTXSID
DTXSID901326294- ChEMBL
CHEMBL1449416
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 59.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 386
Experimental & physicochemical properties
Solubility45.4 [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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