5-(4-chlorophenyl)-N-hexyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 229822
• Molecular Formular: C14H18ClN3S
• Molecular Mass: 295.83082
• Monoisotopic Mass: 295.09099627
• SMILES: s1c(nnc1NCCCCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCCCNc1nnc(s1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H18ClN3S/c1-2-3-4-5-10-16-14-18-17-13(19-14)11-6-8-12(15)9-7-11/h6-9H,2-5,10H2,1H3,(H,16,18)
• InChIKey: FNALNIZIXQUNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-N-hexyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-N-hexyl-1,3,4-thiadiazol-2-amine
• Synonyms: [5-(4-Chloro-phenyl)-[1,3,4]thiadiazol-2-yl]-hexyl-amine

Database IDs

• MDL Number: MFCD03478227
• PubChem SID: 164285732
• PubChem CID: 2354720

CALCULATED PROPERTIES

• Acid pKa: 14.347939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7471657
• LogD (pH = 7.4): 4.7471714
• Log P: 4.7471714
• Molar Refractivity: 94.0383 cm^3
• Polarizability: 31.56326 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.689

Product Information

• Purity: 95%