4-(2-methoxyethoxy)benzene-1-carbothioamide

• ChemBase ID: 242339
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: C(=S)(c1ccc(cc1)OCCOC)N
• Canonical SMILES: COCCOc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C10H13NO2S/c1-12-6-7-13-9-4-2-8(3-5-9)10(11)14/h2-5H,6-7H2,1H3,(H2,11,14)
• InChIKey: WJGCDDLUAUQRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(2-methoxyethoxy)benzenecarbothioamide
• Synonyms: 4-(2-methoxyethoxy)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD09942523
• PubChem SID: 164298249
• PubChem CID: 24703300

CALCULATED PROPERTIES

• Acid pKa: 12.697984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5091089
• LogD (pH = 7.4): 1.5091109
• Log P: 1.5091089
• Molar Refractivity: 60.634 cm^3
• Polarizability: 23.42217 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.511

Product Information

• Purity: 95%