Basic information
- CAS
677018-15-4- Standard SMILES
CCc1ccc(N2CN(Cc3ccco3)CNC2=S)cc1- InChIKey
QELPBKJZRJNMCP-UHFFFAOYSA-N- Molecular formula
- C16H19N3OS
- Average molar mass
- 301.4 g/mol
- Monoisotopic mass
- 301.12488341
Names & identifiers
- Preferred name
- 1-(4-Ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
- IUPAC
- 1-(4-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
Names & synonyms
1-(4-ethylphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione677018-15-41-(4-ETHYLPHENYL)-5-[(FURAN-2-YL)METHYL]-1,3,5-TRIAZINANE-2-THIONEMLS000769866CHEMBL1603212DTXSID101323315HMS2803J13CCG-23566STL168768AKOS001689510SMR000434599ST50601117
Show more names
1-(4-Ethyl-phenyl)-5-furan-2-ylmethyl-[1,3,5]triazinane-2-thione
Database identifiers
- CAS
677018-15-4- PubChem CID
- 751602
- DTXSID
DTXSID101323315- ChEMBL
CHEMBL1603212
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 357
Experimental & physicochemical properties
Solubility11.9 [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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