2-methylpropanethioamide

• ChemBase ID: 64378
• Molecular Formular: C4H9NS
• Molecular Mass: 103.18596
• Monoisotopic Mass: 103.04557029
• SMILES: C(=S)(N)C(C)C
• Canonical SMILES: CC(C(=S)N)C
• InChI: InChI=1S/C4H9NS/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
• InChIKey: NPCLRBQYESMUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropanethioamide
• IUPAC Traditional name: 2-methylpropanethioamide
• Synonyms: Isobutyrthioamide; Thioisobutyramide; 2-Methylpropanethioamide

Database IDs

• CAS Number: 13515-65-6
• MDL Number: MFCD07369538
• PubChem SID: 162030117
• PubChem CID: 10909507

CALCULATED PROPERTIES

• Acid pKa: 12.804767
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.103079
• LogD (pH = 7.4): 1.1030805
• Log P: 1.1031034
• Molar Refractivity: 31.6582 cm^3
• Polarizability: 12.689864 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Crystalline Solid
• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 0.584

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%

DETAILS

Toronto Research Chemicals - M325935

A useful synthetic intermediate.