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

Systemtic Name: S-(1-methyl-4-oxidanidyl-piperazin-1-ium-1-yl) N-(2-tert-butyl-3-methylsulfonyl-6-propylsulfanyl-benzimidazol-5-yl)carbamothioate Openeye Name: S-(1-methyl-4-oxido-piperazin-1-ium-1-yl) N-(2-tert-butyl-3-methylsulfonyl-6-propylsulfanyl-benzimidazol-5-yl)carbamothioate CAS Name: N-[2-tert-butyl-3-methylsulfonyl-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-methylsulfonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioate Traditional Name: N-[2-tert-butyl-3-mesyl-6-(propylthio)benzimidazol-5-yl]thiocarbamic acid S-(1-methyl-4-oxido-piperazin-1-ium-1-yl) ester Formula: C21H33N5O4S3 MolecularWeight: 515.71282

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=C2C(=C1)N=C(N2S(=O)(=O)C)C(C)(C)C)NC(=O)S[N+]3(CCN(CC3)[O-])C

Isomeric SMILES

CCCSC1=C(C=C2C(=C1)N=C(N2S(=O)(=O)C)C(C)(C)C)NC(=O)S[N+]3(CCN(CC3)[O-])C

InChI

InChI=1S/C21H33N5O4S3/c1-7-12-31-18-14-15-17(25(33(6,29)30)19(22-15)21(2,3)4)13-16(18)23-20(27)32-26(5)10-8-24(28)9-11-26/h13-14H,7-12H2,1-6H3,(H,23,27)