Basic information
- CAS
679825-92-4- Standard SMILES
COc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1- InChIKey
JRQWPSDRRXDASL-UHFFFAOYSA-N- Molecular formula
- C18H21N3OS
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.14053348
Names & identifiers
- Preferred name
- 1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
- IUPAC
- 1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
Names & synonyms
1-(3-methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione679825-92-41-(3-methoxyphenyl)-5-phenethyl-1,3,5-triazinane-2-thioneMLS000769864CHEMBL1429444DTXSID201326136HMS2808D07STL168735AKOS001689959SMR000434597EU-00156141-(3-Methoxy-phenyl)-5-phenethyl-[1,3,5]triazinane-2-thione
Database identifiers
- CAS
679825-92-4- PubChem CID
- 751698
- DTXSID
DTXSID201326136- ChEMBL
CHEMBL1429444
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
Solubility9.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…