S-(4-methyl-4-oxidanidyl-piperazin-4-ium-1-yl) N-(2-tert-butyl-3-methylsulfonyl-benzimidazol-5-yl)carbamothioate

Systemtic Name: S-(4-methyl-4-oxidanidyl-piperazin-4-ium-1-yl) N-(2-tert-butyl-3-methylsulfonyl-benzimidazol-5-yl)carbamothioate Openeye Name: S-(4-methyl-4-oxido-piperazin-4-ium-1-yl) N-(2-tert-butyl-3-methylsulfonyl-benzimidazol-5-yl)carbamothioate CAS Name: N-(2-tert-butyl-3-methylsulfonyl-5-benzimidazolyl)carbamothioic acid S-[(4-methyl-4-oxido-1-piperazin-4-iumyl)] ester IUPAC Name: S-(4-methyl-4-oxidopiperazin-4-ium-1-yl) N-(2-tert-butyl-3-methylsulfonylbenzimidazol-5-yl)carbamothioate Traditional Name: N-(2-tert-butyl-3-mesyl-benzimidazol-5-yl)thiocarbamic acid S-(4-methyl-4-oxido-piperazin-4-ium-1-yl) ester Formula: C18H27N5O4S2 MolecularWeight: 441.56808

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NC2=C(N1S(=O)(=O)C)C=C(C=C2)NC(=O)SN3CC[N+](CC3)(C)[O-]

Isomeric SMILES

CC(C)(C)C1=NC2=C(N1S(=O)(=O)C)C=C(C=C2)NC(=O)SN3CC[N+](CC3)(C)[O-]

InChI

InChI=1S/C18H27N5O4S2/c1-18(2,3)16-20-14-7-6-13(12-15(14)22(16)29(5,26)27)19-17(24)28-21-8-10-23(4,25)11-9-21/h6-7,12H,8-11H2,1-5H3,(H,19,24)