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

• ChemBase ID: 12473
• Molecular Formular: C5H9N3S2
• Molecular Mass: 175.27506
• Monoisotopic Mass: 175.0237893
• SMILES: n1c(nsc1N)SCCC
• Canonical SMILES: CCCSc1nsc(n1)N
• InChI: InChI=1S/C5H9N3S2/c1-2-3-9-5-7-4(6)10-8-5/h2-3H2,1H3,(H2,6,7,8)
• InChIKey: NPUZLPUABDSQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propylsulfanyl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(propylsulfanyl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-Propylsulfanyl-[1,2,4]thiadiazol-5-ylamine; 3-(propylthio)-1,2,4-thiadiazol-5-amine

Database IDs

• CAS Number: 6913-15-1
• MDL Number: MFCD00649529
• PubChem SID: 160975780
• PubChem CID: 2063538

CALCULATED PROPERTIES

• Acid pKa: 14.140796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2709124
• LogD (pH = 7.4): 2.270924
• Log P: 2.270924
• Molar Refractivity: 47.2801 cm^3
• Polarizability: 17.026827 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Partition Coefficient: 2.758
• Hydrophobicity(logP): 1.793

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%