5-pentyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37588
• Molecular Formular: C7H13N3S
• Molecular Mass: 171.26322
• Monoisotopic Mass: 171.08301843
• SMILES: s1c(nnc1CCCCC)N
• Canonical SMILES: CCCCCc1nnc(s1)N
• InChI: InChI=1S/C7H13N3S/c1-2-3-4-5-6-9-10-7(8)11-6/h2-5H2,1H3,(H2,8,10)
• InChIKey: ZTUVGDVRIPDQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-pentyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-pentyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Pentyl-1,3,4-thiadiazol-2-amine; 5-Pentyl-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 52057-90-6
• MDL Number: MFCD00727991
• PubChem SID: 161000895
• PubChem CID: 1622360

CALCULATED PROPERTIES

• Acid pKa: 15.051166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7608987
• LogD (pH = 7.4): 1.7609222
• Log P: 1.7609226
• Molar Refractivity: 48.4335 cm^3
• Polarizability: 17.52439 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.965
• Hydrophobicity(logP): 2.009

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%