1-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-methylthiourea

• ChemBase ID: 195814
• Molecular Formular: C22H25N3O4S
• Molecular Mass: 427.5166
• Monoisotopic Mass: 427.1565773
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=S)NC
• Canonical SMILES: CNC(=S)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C22H25N3O4S/c1-23-22(30)25-16-12-21(29-5)19(27-3)10-14(16)8-17-15-11-20(28-4)18(26-2)9-13(15)6-7-24-17/h6-7,9-12H,8H2,1-5H3,(H2,23,25,30)
• InChIKey: UTFCTLVGLGNVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-methylthiourea
• IUPAC Traditional name: 1-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-methylthiourea

Database IDs

• PubChem SID: 164251724
• PubChem CID: 1799447

CALCULATED PROPERTIES

• Acid pKa: 9.299354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5430958
• LogD (pH = 7.4): 3.0772717
• Log P: 3.0977855
• Molar Refractivity: 121.9448 cm^3
• Polarizability: 47.75089 Å^3
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds