bis(methylsulfanyl)-1,2-thiazole-4-carboxamide

• ChemBase ID: 85886
• Molecular Formular: C6H8N2OS3
• Molecular Mass: 220.33552
• Monoisotopic Mass: 219.97987589
• SMILES: n1c(c(c(s1)SC)C(=O)N)SC
• Canonical SMILES: CSc1snc(c1C(=O)N)SC
• InChI: InChI=1S/C6H8N2OS3/c1-10-5-3(4(7)9)6(11-2)12-8-5/h1-2H3,(H2,7,9)
• InChIKey: BCSXDEAYNLDINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
• IUPAC Traditional name: bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
• Synonyms: 3,5-di(methylthio)isothiazole-4-carboxamide

Database IDs

• CAS Number: 4886-14-0
• MDL Number: MFCD00052563
• PubChem SID: 162073002
• PubChem CID: 342564

CALCULATED PROPERTIES

• Acid pKa: 12.295332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8103852
• LogD (pH = 7.4): 1.8103923
• Log P: 1.8103874
• Molar Refractivity: 56.0686 cm^3
• Polarizability: 20.852741 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true