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

• ChemBase ID: 207553
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NCCc1ccccc1)C)C=O)OC
• Canonical SMILES: O=Cc1c(CCN(C(=S)NCCc2ccccc2)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C21H24N2O4S/c1-23(21(28)22-10-8-15-6-4-3-5-7-15)11-9-16-12-18-20(27-14-26-18)19(25-2)17(16)13-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,28)
• InChIKey: XGEIAMIHRJMYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263463
• PubChem CID: 1780086

CALCULATED PROPERTIES

• Acid pKa: 14.326344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.401397
• LogD (pH = 7.4): 3.401397
• Log P: 3.4013972
• Molar Refractivity: 113.3729 cm^3
• Polarizability: 43.555943 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds