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

• ChemBase ID: 57685
• Molecular Formular: C5H9N3S2
• Molecular Mass: 175.27506
• Monoisotopic Mass: 175.0237893
• SMILES: s1c(nnc1N)SCCC
• Canonical SMILES: CCCSc1nnc(s1)N
• InChI: InChI=1S/C5H9N3S2/c1-2-3-9-5-8-7-4(6)10-5/h2-3H2,1H3,(H2,6,7)
• InChIKey: UWXTXBIBHSFVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propylsulfanyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(propylsulfanyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(Propylthio)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 30062-49-8
• MDL Number: MFCD00173722
• PubChem SID: 162062448
• PubChem CID: 583933

CALCULATED PROPERTIES

• Acid pKa: 14.496432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6916337
• LogD (pH = 7.4): 1.6916354
• Log P: 1.6916355
• Molar Refractivity: 47.1169 cm^3
• Polarizability: 17.026653 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.254

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%