3-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-1-phenylthiourea

• ChemBase ID: 209846
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c12c(c3c(cc1CCN(C2CNC(=S)Nc1ccccc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2CNC(=S)Nc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C20H23N3O3S/c1-23-9-8-13-10-16-18(26-12-25-16)19(24-2)17(13)15(23)11-21-20(27)22-14-6-4-3-5-7-14/h3-7,10,15H,8-9,11-12H2,1-2H3,(H2,21,22,27)
• InChIKey: PBGQHUICHKESED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-1-phenylthiourea
• IUPAC Traditional name: 3-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-1-phenylthiourea

Database IDs

• PubChem SID: 164265756
• PubChem CID: 4835915

CALCULATED PROPERTIES

• Acid pKa: 9.491957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1917522
• LogD (pH = 7.4): 3.235572
• Log P: 3.2992916
• Molar Refractivity: 110.3269 cm^3
• Polarizability: 42.37337 Å^3
• Polar Surface Area: 54.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds