1,3-benzoxazole-5-carbothioamide

• ChemBase ID: 282049
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: n1c2cc(C(=S)N)ccc2oc1
• Canonical SMILES: NC(=S)c1ccc2c(c1)nco2
• InChI: InChI=1S/C8H6N2OS/c9-8(12)5-1-2-7-6(3-5)10-4-11-7/h1-4H,(H2,9,12)
• InChIKey: UZFPBCDAQZEMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazole-5-carbothioamide
• IUPAC Traditional name: 1,3-benzoxazole-5-carbothioamide
• Synonyms: 1,3-benzoxazole-5-carbothioamide

Database IDs

• MDL Number: MFCD16990706
• PubChem SID: 180667580
• PubChem CID: 50989601

CALCULATED PROPERTIES

• Acid pKa: 12.085947
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0603745
• LogD (pH = 7.4): 1.0603833
• Log P: 1.0603753
• Molar Refractivity: 49.7924 cm^3
• Polarizability: 20.040228 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%