5-[(4-methoxyphenyl)methyl]-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

• ChemBase ID: 61125
• Molecular Formular: C11H15N3OS
• Molecular Mass: 237.3213
• Monoisotopic Mass: 237.09358312
• SMILES: N1=C(NCN(C1)Cc1ccc(cc1)OC)S
• Canonical SMILES: COc1ccc(cc1)CN1CNC(=NC1)S
• InChI: InChI=1S/C11H15N3OS/c1-15-10-4-2-9(3-5-10)6-14-7-12-11(16)13-8-14/h2-5H,6-8H2,1H3,(H2,12,13,16)
• InChIKey: QEPICTQOVQEFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)methyl]-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 5-[(4-methoxyphenyl)methyl]-4,6-dihydro-1H-1,3,5-triazine-2-thiol
• Synonyms: 5-(4-Methoxybenzyl)-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD13816267
• PubChem SID: 162026866
• PubChem CID: 1963260

CALCULATED PROPERTIES

• Acid pKa: 7.1782575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7172215
• LogD (pH = 7.4): 2.0627997
• Log P: 2.2252421
• Molar Refractivity: 66.3296 cm^3
• Polarizability: 25.95081 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false