4-[(2-methoxyethyl)amino]benzene-1-carbothioamide

• ChemBase ID: 281708
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: C(=S)(c1ccc(NCCOC)cc1)N
• Canonical SMILES: COCCNc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C10H14N2OS/c1-13-7-6-12-9-4-2-8(3-5-9)10(11)14/h2-5,12H,6-7H2,1H3,(H2,11,14)
• InChIKey: GQZPQQVUQNMSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11135389
• PubChem SID: 180667239
• PubChem CID: 28410537

CALCULATED PROPERTIES

• Acid pKa: 13.3839655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1322658
• LogD (pH = 7.4): 1.1394662
• Log P: 1.1395583
• Molar Refractivity: 64.3646 cm^3
• Polarizability: 23.891106 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.165

Product Information

• Purity: 95%