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

• ChemBase ID: 120528
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: s1c(nnc1N)C(Oc1ccccc1)CC
• Canonical SMILES: CCC(c1nnc(s1)N)Oc1ccccc1
• InChI: InChI=1S/C11H13N3OS/c1-2-9(10-13-14-11(12)16-10)15-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,12,14)
• InChIKey: HVKZMILXXWWZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214881
• PubChem CID: 2771921

CALCULATED PROPERTIES

• Acid pKa: 14.082724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3348694
• LogD (pH = 7.4): 2.3348708
• Log P: 2.3348708
• Molar Refractivity: 64.9836 cm^3
• Polarizability: 24.186646 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true