2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanethioamide

• ChemBase ID: 248907
• Molecular Formular: C12H12N2S2
• Molecular Mass: 248.36708
• Monoisotopic Mass: 248.04419039
• SMILES: n1c(scc1c1ccc(cc1)C)CC(=S)N
• Canonical SMILES: NC(=S)Cc1scc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H12N2S2/c1-8-2-4-9(5-3-8)10-7-16-12(14-10)6-11(13)15/h2-5,7H,6H2,1H3,(H2,13,15)
• InChIKey: TYNXSOIJPOGOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanethioamide
• IUPAC Traditional name: 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanethioamide
• Synonyms: 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanethioamide

Database IDs

• MDL Number: MFCD06655592
• PubChem SID: 164304817
• PubChem CID: 4962158

CALCULATED PROPERTIES

• Acid pKa: 12.283437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2766438
• LogD (pH = 7.4): 3.276677
• Log P: 3.2767558
• Molar Refractivity: 71.6697 cm^3
• Polarizability: 29.104683 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.455

Product Information

• Purity: 95%