S-(1-methyl-4-oxidanidyl-piperazin-1-ium-1-yl) N-[2-tert-butyl-3-(dimethylcarbamoyl)-6-propylsulfanyl-benzimidazol-5-yl]carbamothioate

Systemtic Name: S-(1-methyl-4-oxidanidyl-piperazin-1-ium-1-yl) N-[2-tert-butyl-3-(dimethylcarbamoyl)-6-propylsulfanyl-benzimidazol-5-yl]carbamothioate Openeye Name: S-(1-methyl-4-oxido-piperazin-1-ium-1-yl) N-[2-tert-butyl-3-(dimethylcarbamoyl)-6-propylsulfanyl-benzimidazol-5-yl]carbamothioate CAS Name: N-[2-tert-butyl-3-[dimethylamino(oxo)methyl]-6-(propylthio)-5-benzimidazolyl]carbamothioic acid S-[(1-methyl-4-oxido-1-piperazin-1-iumyl)] ester IUPAC Name: S-(1-methyl-4-oxidopiperazin-1-ium-1-yl) N-[2-tert-butyl-3-(dimethylcarbamoyl)-6-propylsulfanylbenzimidazol-5-yl]carbamothioate Traditional Name: N-[2-tert-butyl-3-(dimethylcarbamoyl)-6-(propylthio)benzimidazol-5-yl]thiocarbamic acid S-(1-methyl-4-oxido-piperazin-1-ium-1-yl) ester Formula: C23H36N6O3S2 MolecularWeight: 508.70034

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=C2C(=C1)N=C(N2C(=O)N(C)C)C(C)(C)C)NC(=O)S[N+]3(CCN(CC3)[O-])C

Isomeric SMILES

CCCSC1=C(C=C2C(=C1)N=C(N2C(=O)N(C)C)C(C)(C)C)NC(=O)S[N+]3(CCN(CC3)[O-])C

InChI

InChI=1S/C23H36N6O3S2/c1-8-13-33-19-15-16-18(28(22(31)26(5)6)20(24-16)23(2,3)4)14-17(19)25-21(30)34-29(7)11-9-27(32)10-12-29/h14-15H,8-13H2,1-7H3,(H,25,30)