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

• ChemBase ID: 247132
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: s1c(nnc1N)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(s1)N)C
• InChI: InChI=1S/C11H13N3S/c1-7(2)8-3-5-9(6-4-8)10-13-14-11(12)15-10/h3-7H,1-2H3,(H2,12,14)
• InChIKey: QEKWMJDRQOKJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(propan-2-yl)phenyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-isopropylphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-isopropylphenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 100987-89-1
• MDL Number: MFCD02032690
• PubChem SID: 164303042
• PubChem CID: 879437

CALCULATED PROPERTIES

• Acid pKa: 14.896428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8733883
• LogD (pH = 7.4): 2.8733952
• Log P: 2.8733954
• Molar Refractivity: 74.8553 cm^3
• Polarizability: 24.088554 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.919

Product Information

• Purity: 95%