5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 271232
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: c1(sc(nn1)N)C(c1ccccc1)(C)C
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)(C)C
• InChI: InChI=1S/C11H13N3S/c1-11(2,8-6-4-3-5-7-8)9-13-14-10(12)15-9/h3-7H,1-2H3,(H2,12,14)
• InChIKey: PALMDNYJOLXCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(1-methyl-1-phenylethyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD12104390
• PubChem SID: 164327142
• PubChem CID: 23405903

CALCULATED PROPERTIES

• Acid pKa: 14.791088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6600103
• LogD (pH = 7.4): 2.6600208
• Log P: 2.660021
• Molar Refractivity: 74.2954 cm^3
• Polarizability: 23.406723 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.916

Product Information

• Purity: 95%