Basic information
- CAS
676243-80-4- Standard SMILES
S=C1NCN(Cc2ccco2)CN1CCc1ccccc1- InChIKey
XOVLHPBLSHTJHP-UHFFFAOYSA-N- Molecular formula
- C16H19N3OS
- Average molar mass
- 301.4 g/mol
- Monoisotopic mass
- 301.12488341
Names & identifiers
- Preferred name
- 5-(Furan-2-ylmethyl)-1-phenethyl-1,3,5-triazinane-2-thione
- IUPAC
- 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thione
Names & synonyms
676243-80-45-(furan-2-ylmethyl)-1-phenethyl-1,3,5-triazinane-2-thione5-[(furan-2-yl)methyl]-1-(2-phenylethyl)-1,3,5-triazinane-2-thione5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1,3,5-triazinane-2-thioneF0919-4502MLS000769875CHEMBL1446169DTXSID901333691HMS2788O09SMSSF-0062387CCG-23577STL168789
Show more names
AKOS005366971SMR000434608EU-0015603SR-010000850005-furfuryl-1-phenethyl-1,3,5-triazinane-2-thioneSR-01000085000-15-Furan-2-ylmethyl-1-phenethyl-[1,3,5]triazinane-2-thione
Database identifiers
- CAS
676243-80-4- PubChem CID
- 751623
- DTXSID
DTXSID901333691- ChEMBL
CHEMBL1446169
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 346
Experimental & physicochemical properties
Solubility9.6 [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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