5-amino-1,3,4-thiadiazole-2-carbaldehyde

• ChemBase ID: 277001
• Molecular Formular: C3H3N3OS
• Molecular Mass: 129.14042
• Monoisotopic Mass: 128.99968273
• SMILES: s1c(nnc1C=O)N
• Canonical SMILES: Nc1nnc(s1)C=O
• InChI: InChI=1S/C3H3N3OS/c4-3-6-5-2(1-7)8-3/h1H,(H2,4,6)
• InChIKey: BDULDRGZKOHUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3,4-thiadiazole-2-carbaldehyde
• IUPAC Traditional name: 5-amino-1,3,4-thiadiazole-2-carbaldehyde
• Synonyms: 5-amino-1,3,4-thiadiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD04035553
• PubChem SID: 164332911
• PubChem CID: 10964523

CALCULATED PROPERTIES

• Acid pKa: 13.804633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.017644538
• LogD (pH = 7.4): -0.017644202
• Log P: -0.017644035
• Molar Refractivity: 31.6109 cm^3
• Polarizability: 10.491078 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.465

Product Information

• Purity: 95%