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

• ChemBase ID: 199906
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NCC)C)C=O)OC
• Canonical SMILES: CCNC(=S)N(CCc1cc2OCOc2c(c1C=O)OC)C
• InChI: InChI=1S/C15H20N2O4S/c1-4-16-15(22)17(2)6-5-10-7-12-14(21-9-20-12)13(19-3)11(10)8-18/h7-8H,4-6,9H2,1-3H3,(H,16,22)
• InChIKey: DOLVFSKAELZIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255816
• PubChem CID: 908303

CALCULATED PROPERTIES

• Acid pKa: 14.341326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7450706
• LogD (pH = 7.4): 1.7450706
• Log P: 1.7450707
• Molar Refractivity: 88.7539 cm^3
• Polarizability: 33.978634 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds