3-ethyl-1-(2-{6-[(1E)-(hydroxyimino)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-1-methylthiourea

• ChemBase ID: 200640
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NCC)C)/C=N/O)OC
• Canonical SMILES: CCNC(=S)N(CCc1cc2OCOc2c(c1/C=N/O)OC)C
• InChI: InChI=1S/C15H21N3O4S/c1-4-16-15(23)18(2)6-5-10-7-12-14(22-9-21-12)13(20-3)11(10)8-17-19/h7-8,19H,4-6,9H2,1-3H3,(H,16,23)/b17-8+
• InChIKey: PVFPKXMYEYMFNK-CAOOACKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(2-{6-[(1E)-(hydroxyimino)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-1-methylthiourea
• IUPAC Traditional name: 3-ethyl-1-(2-{6-[(1E)-(hydroxyimino)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-1-methylthiourea

Database IDs

• PubChem SID: 164256550
• PubChem CID: 6874700

CALCULATED PROPERTIES

• Acid pKa: 7.3480396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7483301
• LogD (pH = 7.4): 1.4288149
• Log P: 1.7545506
• Molar Refractivity: 92.5756 cm^3
• Polarizability: 35.338413 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds