5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 229654
• Molecular Formular: C5H7N3S2
• Molecular Mass: 173.25918
• Monoisotopic Mass: 173.00813924
• SMILES: s1c(nnc1N)SCC=C
• Canonical SMILES: Nc1nnc(s1)SCC=C
• InChI: InChI=1S/C5H7N3S2/c1-2-3-9-5-8-7-4(6)10-5/h2H,1,3H2,(H2,6,7)
• InChIKey: KKGCJNIVVSSVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Allylsulfanyl-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 30062-44-3
• MDL Number: MFCD00995899
• PubChem SID: 164285564
• PubChem CID: 351914

CALCULATED PROPERTIES

• Acid pKa: 14.476116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5435532
• LogD (pH = 7.4): 1.5435549
• Log P: 1.5435549
• Molar Refractivity: 47.007 cm^3
• Polarizability: 16.778362 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.001

Product Information

• Purity: 95%