5-[(3-ethoxypropyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 250555
• Molecular Formular: C7H13N3OS2
• Molecular Mass: 219.32762
• Monoisotopic Mass: 219.05000405
• SMILES: s1c(nnc1NCCCOCC)S
• Canonical SMILES: CCOCCCNc1nnc(s1)S
• InChI: InChI=1S/C7H13N3OS2/c1-2-11-5-3-4-8-6-9-10-7(12)13-6/h2-5H2,1H3,(H,8,9)(H,10,12)
• InChIKey: QZHRKPYTCNICOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-ethoxypropyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(3-ethoxypropyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(3-ethoxypropyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD07366433
• PubChem SID: 164306465
• PubChem CID: 7131233

CALCULATED PROPERTIES

• Acid pKa: 7.079588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0417099
• LogD (pH = 7.4): 0.59520054
• Log P: 1.0525694
• Molar Refractivity: 59.1969 cm^3
• Polarizability: 21.416151 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%