4-amino-6-[4-(benzyloxy)phenyl]-1,6-dihydro-1,3,5-triazine-2-thiol

• ChemBase ID: 36675
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: N1=C(N=C(NC1c1ccc(OCc2ccccc2)cc1)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1ccc(cc1)OCc1ccccc1)N
• InChI: InChI=1S/C16H16N4OS/c17-15-18-14(19-16(22)20-15)12-6-8-13(9-7-12)21-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H4,17,18,19,20,22)
• InChIKey: RKSNFYXFZHMUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-[4-(benzyloxy)phenyl]-1,6-dihydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 4-amino-6-[4-(benzyloxy)phenyl]-1,6-dihydro-1,3,5-triazine-2-thiol
• Synonyms: 4-Amino-6-[4-(benzyloxy)phenyl]-1,6-dihydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD12027950
• PubChem SID: 160999982
• PubChem CID: 25220357

CALCULATED PROPERTIES

• Acid pKa: 2.3645015
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.9536934
• LogD (pH = 7.4): 3.9540074
• Log P: 3.95401
• Molar Refractivity: 88.4635 cm^3
• Polarizability: 34.034184 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false