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

• ChemBase ID: 16753
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: c1(sc(nn1)N)CCC
• Canonical SMILES: CCCc1nnc(s1)N
• InChI: InChI=1S/C5H9N3S/c1-2-3-4-7-8-5(6)9-4/h2-3H2,1H3,(H2,6,8)
• InChIKey: NLQURINLKRAGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39223-04-6
• MDL Number: MFCD00466387
• PubChem SID: 160980060
• PubChem CID: 575394

CALCULATED PROPERTIES

• Acid pKa: 15.052717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8717613
• LogD (pH = 7.4): 0.87178487
• Log P: 0.87178516
• Molar Refractivity: 39.2315 cm^3
• Polarizability: 13.867896 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C; 204 - 206 °C
• Partition Coefficient: 2.294
• Hydrophobicity(logP): 0.951

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%