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

• ChemBase ID: 81416
• Molecular Formular: C4H9N3S
• Molecular Mass: 131.19936
• Monoisotopic Mass: 131.0517183
• SMILES: N1C(=S)NCN(C1)C
• Canonical SMILES: CN1CNC(=S)NC1
• InChI: InChI=1S/C4H9N3S/c1-7-2-5-4(8)6-3-7/h2-3H2,1H3,(H2,5,6,8)
• InChIKey: WMTPKWUDOPDAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6746-27-6
• MDL Number: MFCD00023168
• PubChem SID: 162068535
• PubChem CID: 2525988

CALCULATED PROPERTIES

• Acid pKa: 11.665074
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.033497542
• LogD (pH = 7.4): 0.040587936
• Log P: 0.040709317
• Molar Refractivity: 36.596 cm^3
• Polarizability: 14.604014 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true