5-methyl-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

• ChemBase ID: 243508
• Molecular Formular: C4H9N3S
• Molecular Mass: 131.19936
• Monoisotopic Mass: 131.0517183
• SMILES: N1=C(NCN(C1)C)S
• Canonical SMILES: CN1CNC(=NC1)S
• 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-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 5-methyl-4,6-dihydro-1H-1,3,5-triazine-2-thiol
• Synonyms: 5-methyl-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD00023168
• PubChem SID: 164299418
• PubChem CID: 2525988

CALCULATED PROPERTIES

• Acid pKa: 7.3390384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.01475412
• LogD (pH = 7.4): 0.4912134
• Log P: 0.6101762
• Molar Refractivity: 35.2538 cm^3
• Polarizability: 13.847834 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -2.076

Product Information

• Purity: 95%