1-benzyl-3-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-3-methylthiourea

• ChemBase ID: 199791
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NCc1ccccc1)C)C=O)OC
• Canonical SMILES: O=Cc1c(CCN(C(=S)NCc2ccccc2)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C20H22N2O4S/c1-22(20(27)21-11-14-6-4-3-5-7-14)9-8-15-10-17-19(26-13-25-17)18(24-2)16(15)12-23/h3-7,10,12H,8-9,11,13H2,1-2H3,(H,21,27)
• InChIKey: LFEHNFNWGHUURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-3-methylthiourea
• IUPAC Traditional name: 1-benzyl-3-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-3-methylthiourea

Database IDs

• PubChem SID: 164255701
• PubChem CID: 1756240

CALCULATED PROPERTIES

• Acid pKa: 14.214777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1127357
• LogD (pH = 7.4): 3.1127357
• Log P: 3.112736
• Molar Refractivity: 108.6179 cm^3
• Polarizability: 41.71315 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds