1,2,4-oxadiazole-3-carbothioamide

• ChemBase ID: 143999
• Molecular Formular: C3H3N3OS
• Molecular Mass: 129.14042
• Monoisotopic Mass: 128.99968273
• SMILES: c1nc(no1)C(=S)N
• Canonical SMILES: NC(=S)c1nocn1
• InChI: InChI=1S/C3H3N3OS/c4-2(8)3-5-1-7-6-3/h1H,(H2,4,8)
• InChIKey: XSQHJTHMNXYPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-oxadiazole-3-carbothioamide
• IUPAC Traditional name: 1,2,4-oxadiazole-3-carbothioamide
• Synonyms: 1,2,4-Oxadiazole-3-carbothioamide; 1,2,4-oxadiazole-3-carbothioamide

Database IDs

• CAS Number: 39512-80-6
• MDL Number: MFCD00457756
• PubChem SID: 162238216
• PubChem CID: 3099489

CALCULATED PROPERTIES

• Acid pKa: 10.876857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.055360198
• LogD (pH = 7.4): 0.05526738
• Log P: 0.055361383
• Molar Refractivity: 33.4043 cm^3
• Polarizability: 11.727329 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C3H3N3OS

DETAILS

Sigma Aldrich - CBR00421

Other Notes
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Legal Information
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