3-(5-amino-1,3,4-oxadiazol-2-yl)benzene-1-carbothioamide

• ChemBase ID: 264545
• Molecular Formular: C9H8N4OS
• Molecular Mass: 220.25102
• Monoisotopic Mass: 220.0418819
• SMILES: o1c(nnc1N)c1cc(C(=S)N)ccc1
• Canonical SMILES: Nc1nnc(o1)c1cccc(c1)C(=S)N
• InChI: InChI=1S/C9H8N4OS/c10-7(15)5-2-1-3-6(4-5)8-12-13-9(11)14-8/h1-4H,(H2,10,15)(H2,11,13)
• InChIKey: QHMNKYTYUZYLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1,3,4-oxadiazol-2-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(5-amino-1,3,4-oxadiazol-2-yl)benzenecarbothioamide
• Synonyms: 3-(5-amino-1,3,4-oxadiazol-2-yl)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD13368242
• PubChem SID: 164320455
• PubChem CID: 47002225

CALCULATED PROPERTIES

• Acid pKa: 12.224206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5752896
• LogD (pH = 7.4): 0.575293
• Log P: 0.5752897
• Molar Refractivity: 73.3282 cm^3
• Polarizability: 23.053808 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%