4-amino-6-(4-phenylphenyl)-1,6-dihydro-1,3,5-triazine-2-thiol

• ChemBase ID: 36668
• Molecular Formular: C15H14N4S
• Molecular Mass: 282.36346
• Monoisotopic Mass: 282.09391747
• SMILES: N1=C(N=C(NC1c1ccc(cc1)c1ccccc1)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1ccc(cc1)c1ccccc1)N
• InChI: InChI=1S/C15H14N4S/c16-14-17-13(18-15(20)19-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H4,16,17,18,19,20)
• InChIKey: FHLSYVWXTBXQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(4-phenylphenyl)-1,6-dihydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 4-amino-6-(4-phenylphenyl)-1,6-dihydro-1,3,5-triazine-2-thiol
• Synonyms: 4-Amino-6-biphenyl-4-yl-1,6-dihydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD12027943
• PubChem SID: 160999975
• PubChem CID: 25220350

CALCULATED PROPERTIES

• Acid pKa: 2.5649283
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.033931
• LogD (pH = 7.4): 4.0344286
• Log P: 4.034433
• Molar Refractivity: 82.5239 cm^3
• Polarizability: 32.909466 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false