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

• ChemBase ID: 81432
• Molecular Formular: C5H11N3S
• Molecular Mass: 145.22594
• Monoisotopic Mass: 145.06736837
• SMILES: N1C(=S)NCN(C1)CC
• Canonical SMILES: CCN1CNC(=S)NC1
• InChI: InChI=1S/C5H11N3S/c1-2-8-3-6-5(9)7-4-8/h2-4H2,1H3,(H2,6,7,9)
• InChIKey: BXHMBJHMQYKQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278171
• PubChem SID: 162068551
• PubChem CID: 736590

CALCULATED PROPERTIES

• Acid pKa: 11.664556
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.38391227
• LogD (pH = 7.4): 0.39731345
• Log P: 0.39751726
• Molar Refractivity: 41.3446 cm^3
• Polarizability: 16.44701 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true