3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide

• ChemBase ID: 84235
• Molecular Formular: C11H8Cl2N2OS
• Molecular Mass: 287.16502
• Monoisotopic Mass: 285.97343925
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=S)N
• Canonical SMILES: Clc1cccc(c1c1noc(c1C(=S)N)C)Cl
• InChI: InChI=1S/C11H8Cl2N2OS/c1-5-8(11(14)17)10(15-16-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H2,14,17)
• InChIKey: ABHZSCLGDWVDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide
• Synonyms: 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carbothioamide

Database IDs

• CAS Number: 175204-43-0
• MDL Number: MFCD00052561
• PubChem SID: 162071351
• PubChem CID: 2781710

CALCULATED PROPERTIES

• Acid pKa: 9.864233
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5190437
• LogD (pH = 7.4): 3.520352
• Log P: 3.5190275
• Molar Refractivity: 74.0928 cm^3
• Polarizability: 29.008411 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%