1-(2-carbamothioyl-5-nitro-imidazol-1-yl)ethyl 4-methylbenzenesulfonate

Systemtic Name: 1-(2-carbamothioyl-5-nitro-imidazol-1-yl)ethyl 4-methylbenzenesulfonate Openeye Name: 1-(2-carbamothioyl-5-nitro-imidazol-1-yl)ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 1-(2-carbamothioyl-5-nitro-1-imidazolyl)ethyl ester IUPAC Name: 1-(2-carbamothioyl-5-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 1-(5-nitro-2-thiocarbamoyl-imidazol-1-yl)ethyl ester Formula: C13H14N4O5S2 MolecularWeight: 370.40406

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(C)N2C(=CN=C2C(=S)N)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(C)N2C(=CN=C2C(=S)N)[N+](=O)[O-]

InChI

InChI=1S/C13H14N4O5S2/c1-8-3-5-10(6-4-8)24(20,21)22-9(2)16-11(17(18)19)7-15-13(16)12(14)23/h3-7,9H,1-2H3,(H2,14,23)