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

Systemtic Name: S-(1-methyl-4-oxidanidyl-piperazin-1-ium-1-yl) N-[2-tert-butyl-3-(phenylmethyl)-6-propylsulfanyl-benzimidazol-5-yl]carbamothioate Openeye Name: S-(1-methyl-4-oxido-piperazin-1-ium-1-yl) N-(3-benzyl-2-tert-butyl-6-propylsulfanyl-benzimidazol-5-yl)carbamothioate CAS Name: N-[2-tert-butyl-3-(phenylmethyl)-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-(3-benzyl-2-tert-butyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioate Traditional Name: N-[3-benzyl-2-tert-butyl-6-(propylthio)benzimidazol-5-yl]thiocarbamic acid S-(1-methyl-4-oxido-piperazin-1-ium-1-yl) ester Formula: C27H37N5O2S2 MolecularWeight: 527.74498

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=C2C(=C1)N=C(N2CC3=CC=CC=C3)C(C)(C)C)NC(=O)S[N+]4(CCN(CC4)[O-])C

Isomeric SMILES

CCCSC1=C(C=C2C(=C1)N=C(N2CC3=CC=CC=C3)C(C)(C)C)NC(=O)S[N+]4(CCN(CC4)[O-])C

InChI

InChI=1S/C27H37N5O2S2/c1-6-16-35-24-18-21-23(17-22(24)29-26(33)36-32(5)14-12-30(34)13-15-32)31(25(28-21)27(2,3)4)19-20-10-8-7-9-11-20/h7-11,17-18H,6,12-16,19H2,1-5H3,(H,29,33)