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

• ChemBase ID: 201204
• Molecular Formular: C14H18N2O4S
• Molecular Mass: 310.36872
• Monoisotopic Mass: 310.09872807
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NC)C)C=O)OC
• Canonical SMILES: CNC(=S)N(CCc1cc2OCOc2c(c1C=O)OC)C
• InChI: InChI=1S/C14H18N2O4S/c1-15-14(21)16(2)5-4-9-6-11-13(20-8-19-11)12(18-3)10(9)7-17/h6-7H,4-5,8H2,1-3H3,(H,15,21)
• InChIKey: UOBAIGLLODEIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257114
• PubChem CID: 908776

CALCULATED PROPERTIES

• Acid pKa: 14.434928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3882626
• LogD (pH = 7.4): 1.3882626
• Log P: 1.3882627
• Molar Refractivity: 84.0053 cm^3
• Polarizability: 32.142418 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds