4-[2-(dimethylamino)ethoxy]benzene-1-carbothioamide

• ChemBase ID: 261831
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: C(=S)(c1ccc(cc1)OCCN(C)C)N
• Canonical SMILES: CN(CCOc1ccc(cc1)C(=S)N)C
• InChI: InChI=1S/C11H16N2OS/c1-13(2)7-8-14-10-5-3-9(4-6-10)11(12)15/h3-6H,7-8H2,1-2H3,(H2,12,15)
• InChIKey: KGWSEAQYTYTBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethoxy]benzene-1-carbothioamide
• IUPAC Traditional name: 4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
• Synonyms: 4-[2-(dimethylamino)ethoxy]benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD09717985
• PubChem SID: 164317741
• PubChem CID: 22683483

CALCULATED PROPERTIES

• Acid pKa: 12.700256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4862208
• LogD (pH = 7.4): 0.20288327
• Log P: 1.574729
• Molar Refractivity: 67.6096 cm^3
• Polarizability: 26.114714 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%