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

• ChemBase ID: 271550
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: s1c(nnc1N)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C11H13N3S/c1-2-9(8-6-4-3-5-7-8)10-13-14-11(12)15-10/h3-7,9H,2H2,1H3,(H2,12,14)
• InChIKey: OFIPFQODAWPXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01874322
• PubChem SID: 164327460
• PubChem CID: 2772305

CALCULATED PROPERTIES

• Acid pKa: 14.823546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5485632
• LogD (pH = 7.4): 2.5485752
• Log P: 2.5485754
• Molar Refractivity: 63.901 cm^3
• Polarizability: 23.407248 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.046

Product Information

• Purity: 95%