5-(2,2-diphenylethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 120538
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: s1c(nnc1CC(c1ccccc1)c1ccccc1)N
• Canonical SMILES: Nc1nnc(s1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15N3S/c17-16-19-18-15(20-16)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,17,19)
• InChIKey: MBAWYSQPIPBCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-diphenylethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2,2-diphenylethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2,2-diphenylethyl)-1,3,4-thiadiazol-2-amine

Database IDs

• PubChem SID: 162214891
• PubChem CID: 937067

CALCULATED PROPERTIES

• Acid pKa: 14.989594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4263916
• LogD (pH = 7.4): 3.4264119
• Log P: 3.4264123
• Molar Refractivity: 83.9701 cm^3
• Polarizability: 31.081839 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true