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

• ChemBase ID: 89535
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: n1c(c2ccc(cc2)c2ccccc2)sc(n1)N
• Canonical SMILES: Nc1nnc(s1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H11N3S/c15-14-17-16-13(18-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,15,17)
• InChIKey: HMBUEMMYOIVIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenylphenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-phenylphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(Biphenyl-4-yl)-1,3,4-thiadiazol-2-amine; 4-(2-Amino-1,3,4-thiadiazol-5-yl)biphenyl; 2-Amino-5-(biphenyl-4-yl)-1,3,4-thiadiazole

Database IDs

• CAS Number: 70057-66-8
• PubChem SID: 162076415
• PubChem CID: 3734655

CALCULATED PROPERTIES

• Acid pKa: 14.870443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2756047
• LogD (pH = 7.4): 3.2756114
• Log P: 3.2756116
• Molar Refractivity: 85.8007 cm^3
• Polarizability: 29.634903 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful