1,5-diphenyl-1,3,5-triazinane-2-thione

• ChemBase ID: 72304
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: N1(CN(CNC1=S)c1ccccc1)c1ccccc1
• Canonical SMILES: S=C1NCN(CN1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H15N3S/c19-15-16-11-17(13-7-3-1-4-8-13)12-18(15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,19)
• InChIKey: KTFOZUCIEORERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diphenyl-1,3,5-triazinane-2-thione
• IUPAC Traditional name: 1,5-diphenyl-1,3,5-triazinane-2-thione
• Synonyms: 1,5-Diphenyl-1,3,5-triazinane-2-thione

Database IDs

• PubChem SID: 162104106
• PubChem CID: 71299976

CALCULATED PROPERTIES

• Acid pKa: 12.804339
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8134608
• LogD (pH = 7.4): 3.8134594
• Log P: 3.813464
• Molar Refractivity: 81.7688 cm^3
• Polarizability: 31.60183 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT