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

• ChemBase ID: 161610
• Molecular Formular: C10H13N3S
• Molecular Mass: 207.29532
• Monoisotopic Mass: 207.08301843
• SMILES: N1C(=S)NCN(C1)Cc1ccccc1
• Canonical SMILES: S=C1NCN(CN1)Cc1ccccc1
• InChI: InChI=1S/C10H13N3S/c14-10-11-7-13(8-12-10)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,11,12,14)
• InChIKey: SONULLPFRANLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1,3,5-triazinane-2-thione
• IUPAC Traditional name: 5-benzyl-1,3,5-triazinane-2-thione
• Synonyms: Tetrahydro-5-(phenylmethyl)-1,3,5-triazine-2(1H)-thione; 5-Benzyltetrahydro-s-triazine-2(1H)-thione; 5-Benzylhexahydro-1,3,5-triazine-2-thione

Database IDs

• CAS Number: 42170-02-5
• PubChem SID: 162255745
• PubChem CID: 674806

CALCULATED PROPERTIES

• Acid pKa: 12.773778
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7590374
• LogD (pH = 7.4): 1.7651023
• Log P: 1.7651824
• Molar Refractivity: 61.2086 cm^3
• Polarizability: 24.219818 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B279815

Thiazolotriazine derivative.