2,2-dimethylpropanethioamide

• ChemBase ID: 256778
• Molecular Formular: C5H11NS
• Molecular Mass: 117.21254
• Monoisotopic Mass: 117.06122036
• SMILES: C(=S)(C(C)(C)C)N
• Canonical SMILES: NC(=S)C(C)(C)C
• InChI: InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
• InChIKey: FJZJUSOFGBXHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropanethioamide
• IUPAC Traditional name: 2,2-dimethylpropanethioamide
• Synonyms: 2,2-dimethylpropanethioamide; 2,2-Dimethylpropanethioamide; 2,2-Dimethylthiopropionamide; 2,2,2-Trimethylthioacetamide; 2,2,2-三甲基硫代乙酰胺

Database IDs

• CAS Number: 630-22-8
• MDL Number: MFCD09742834
• PubChem SID: 164312688
• PubChem CID: 3031130

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.526062
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.6591177
• LogD (pH = 7.4): 1.6591206
• Log P: 1.6591177
• Molar Refractivity: 36.1592 cm^3
• Polarizability: 14.537198 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 113-117°C; 114 - 116°C
• Hydrophobicity(logP): 0.983

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 97%