2-methyl-2-phenylpropanethioamide

• ChemBase ID: 246129
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: C(=S)(C(c1ccccc1)(C)C)N
• Canonical SMILES: NC(=S)C(c1ccccc1)(C)C
• InChI: InChI=1S/C10H13NS/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,11,12)
• InChIKey: VLQJIACSHPWLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenylpropanethioamide
• IUPAC Traditional name: 2-methyl-2-phenylpropanethioamide
• Synonyms: 2-methyl-2-phenylpropanethioamide

Database IDs

• MDL Number: MFCD17288531
• PubChem SID: 164302039
• PubChem CID: 59837413

CALCULATED PROPERTIES

• Acid pKa: 11.997042
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.792781
• LogD (pH = 7.4): 2.792791
• Log P: 2.7929215
• Molar Refractivity: 56.2542 cm^3
• Polarizability: 22.331894 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%