(6-ethoxy-1,3-benzothiazol-2-yl)urea

• ChemBase ID: 263321
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1(nc2c(s1)cc(cc2)OCC)NC(=O)N
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)NC(=O)N
• InChI: InChI=1S/C10H11N3O2S/c1-2-15-6-3-4-7-8(5-6)16-10(12-7)13-9(11)14/h3-5H,2H2,1H3,(H3,11,12,13,14)
• InChIKey: IFDKYGFRLNFSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-ethoxy-1,3-benzothiazol-2-yl)urea
• IUPAC Traditional name: 6-ethoxy-1,3-benzothiazol-2-ylurea
• Synonyms: (6-ethoxy-1,3-benzothiazol-2-yl)urea

Database IDs

• MDL Number: MFCD09805788
• PubChem SID: 164319231
• PubChem CID: 20120253

CALCULATED PROPERTIES

• Acid pKa: 10.657616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.90102
• LogD (pH = 7.4): 1.9007953
• Log P: 1.9010233
• Molar Refractivity: 61.3535 cm^3
• Polarizability: 24.17905 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.664

Product Information

• Purity: 95%