2,1,3-benzoxadiazole-5-carbothioamide

• ChemBase ID: 82807
• Molecular Formular: C7H5N3OS
• Molecular Mass: 179.1991
• Monoisotopic Mass: 179.0153328
• SMILES: o1nc2c(n1)ccc(c2)C(=S)N
• Canonical SMILES: NC(=S)c1ccc2c(c1)non2
• InChI: InChI=1S/C7H5N3OS/c8-7(12)4-1-2-5-6(3-4)10-11-9-5/h1-3H,(H2,8,12)
• InChIKey: GGDQNCSDFBIOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazole-5-carbothioamide
• IUPAC Traditional name: 2,1,3-benzoxadiazole-5-carbothioamide
• Synonyms: 2,1,3-Benzoxadiazole-5-carbothioic acid amide; 2,1,3-Benzoxadiazole-5-thiocarboxamide

Database IDs

• CAS Number: 306935-24-0
• MDL Number: MFCD01566478
• PubChem SID: 162069926
• PubChem CID: 2779128

CALCULATED PROPERTIES

• Acid pKa: 11.985762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0637785
• LogD (pH = 7.4): 1.0637884
• Log P: 1.0637784
• Molar Refractivity: 49.2041 cm^3
• Polarizability: 19.173248 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C

Safety Information

• Storage Warning: Harmful/Irritant