6,7-dimethoxy-N-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

• ChemBase ID: 219500
• Molecular Formular: C22H28N2O5S
• Molecular Mass: 432.53312
• Monoisotopic Mass: 432.17189301
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(c(c1)OC)OC)OC)C(=S)NC
• Canonical SMILES: CNC(=S)N1CCc2c(C1c1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H28N2O5S/c1-23-22(30)24-8-7-13-9-16(25-2)17(26-3)12-15(13)20(24)14-10-18(27-4)21(29-6)19(11-14)28-5/h9-12,20H,7-8H2,1-6H3,(H,23,30)
• InChIKey: KTIZDNDPLNNSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-N-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
• IUPAC Traditional name: 6,7-dimethoxy-N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

Database IDs

• PubChem SID: 164275410
• PubChem CID: 16409402

CALCULATED PROPERTIES

• Acid pKa: 14.154459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9573092
• LogD (pH = 7.4): 2.957309
• Log P: 2.9573095
• Molar Refractivity: 120.3446 cm^3
• Polarizability: 46.693733 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds