3,4-bis[(4-phenoxyphenyl)methyl-propyl-carbamothioyl]cyclobutane-1,2-dicarboxylic acid

Systemtic Name: 3,4-bis[(4-phenoxyphenyl)methyl-propyl-carbamothioyl]cyclobutane-1,2-dicarboxylic acid Openeye Name: 3,4-bis[(4-phenoxyphenyl)methyl-propyl-carbamothioyl]cyclobutane-1,2-dicarboxylic acid CAS Name: 3,4-bis[[(4-phenoxyphenyl)methyl-propylamino]-sulfanylidenemethyl]cyclobutane-1,2-dicarboxylic acid IUPAC Name: 3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamothioyl]cyclobutane-1,2-dicarboxylic acid Traditional Name: 3,4-bis[(4-phenoxybenzyl)-propyl-thiocarbamoyl]cyclobutane-1,2-dicarboxylic acid Formula: C40H42N2O6S2 MolecularWeight: 710.90128

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CC1=CC=C(C=C1)OC2=CC=CC=C2)C(=S)C3C(C(C3C(=O)O)C(=O)O)C(=S)N(CCC)CC4=CC=C(C=C4)OC5=CC=CC=C5

Isomeric SMILES

CCCN(CC1=CC=C(C=C1)OC2=CC=CC=C2)C(=S)C3C(C(C3C(=O)O)C(=O)O)C(=S)N(CCC)CC4=CC=C(C=C4)OC5=CC=CC=C5

InChI

InChI=1S/C40H42N2O6S2/c1-3-23-41(25-27-15-19-31(20-16-27)47-29-11-7-5-8-12-29)37(49)33-34(36(40(45)46)35(33)39(43)44)38(50)42(24-4-2)26-28-17-21-32(22-18-28)48-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,43,44)(H,45,46)