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

• ChemBase ID: 199539
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NC(CC)C)C)/C=N/O)OC
• Canonical SMILES: O/N=C/c1c(CCN(C(=S)NC(CC)C)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C17H25N3O4S/c1-5-11(2)19-17(25)20(3)7-6-12-8-14-16(24-10-23-14)15(22-4)13(12)9-18-21/h8-9,11,21H,5-7,10H2,1-4H3,(H,19,25)/b18-9+
• InChIKey: ZPWIBHPEJSDTOH-GIJQJNRQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255449
• PubChem CID: 9633365

CALCULATED PROPERTIES

• Acid pKa: 7.3480396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6874466
• LogD (pH = 7.4): 2.3679125
• Log P: 2.6936479
• Molar Refractivity: 101.5184 cm^3
• Polarizability: 39.012 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds