[4-[(oxolan-2-ylmethylcarbamothioylamino)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

Systemtic Name: [4-[(oxolan-2-ylmethylcarbamothioylamino)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate Openeye Name: [4-[(tetrahydrofuran-2-ylmethylcarbamothioylamino)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate CAS Name: 2,5-dimethylbenzenesulfonic acid [4-[oxo-[[(2-oxolanylmethylamino)-sulfanylidenemethyl]hydrazo]methyl]phenyl] ester IUPAC Name: [4-[(oxolan-2-ylmethylcarbamothioylamino)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate Traditional Name: 2,5-dimethylbenzenesulfonic acid [4-[(tetrahydrofurfurylthiocarbamoylamino)carbamoyl]phenyl] ester Formula: C21H25N3O5S2 MolecularWeight: 463.5703

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NNC(=S)NCC3CCCO3

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NNC(=S)NCC3CCCO3

InChI

InChI=1S/C21H25N3O5S2/c1-14-5-6-15(2)19(12-14)31(26,27)29-17-9-7-16(8-10-17)20(25)23-24-21(30)22-13-18-4-3-11-28-18/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,23,25)(H2,22,24,30)