5-[4-(4-methylphenyl)phenyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 290378
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: Nc1nnc(c2ccc(c3ccc(C)cc3)cc2)s1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)c1nnc(s1)N
• InChI: InChI=1S/C15H13N3S/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14-17-18-15(16)19-14/h2-9H,1H3,(H2,16,18)
• InChIKey: FRSLWDFUGLTQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methylphenyl)phenyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[4-(4-methylphenyl)phenyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4'-Methyl-[1,1'-biphenyl]-4-yl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 1255574-36-7
• PubChem SID: 180675909
• PubChem CID: 53216924

CALCULATED PROPERTIES

• Acid pKa: 14.871157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.789026
• LogD (pH = 7.4): 3.789033
• Log P: 3.789033
• Molar Refractivity: 90.8419 cm^3
• Polarizability: 31.399626 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%