N,3-diphenyl-1,2,4-thiadiazol-5-amine

• ChemBase ID: 254177
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: n1c(snc1c1ccccc1)Nc1ccccc1
• Canonical SMILES: c1ccc(cc1)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C14H11N3S/c1-3-7-11(8-4-1)13-16-14(18-17-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,16,17)
• InChIKey: RMFQIIXCTLNZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-diphenyl-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: N,3-diphenyl-1,2,4-thiadiazol-5-amine
• Synonyms: N,3-diphenyl-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD00159801
• PubChem SID: 164310087
• PubChem CID: 8122161

CALCULATED PROPERTIES

• Acid pKa: 10.132703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5230336
• LogD (pH = 7.4): 4.5223083
• Log P: 4.5230894
• Molar Refractivity: 84.4503 cm^3
• Polarizability: 28.245462 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.45

Product Information

• Purity: 95%