[4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-methoxy-phenyl] methanesulfonate

Systemtic Name: [4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-methoxy-phenyl] methanesulfonate Openeye Name: [4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-methoxy-phenyl] methanesulfonate CAS Name: methanesulfonic acid [4-[[[[(4-tert-butylphenyl)methylamino]-sulfanylidenemethyl]amino]methyl]-2-methoxyphenyl] ester IUPAC Name: [4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-methoxyphenyl] methanesulfonate Traditional Name: methanesulfonic acid [4-[[(4-tert-butylbenzyl)thiocarbamoylamino]methyl]-2-methoxy-phenyl] ester Formula: C21H28N2O4S2 MolecularWeight: 436.58802

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC(=C(C=C2)OS(=O)(=O)C)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC(=C(C=C2)OS(=O)(=O)C)OC

InChI

InChI=1S/C21H28N2O4S2/c1-21(2,3)17-9-6-15(7-10-17)13-22-20(28)23-14-16-8-11-18(19(12-16)26-4)27-29(5,24)25/h6-12H,13-14H2,1-5H3,(H2,22,23,28)