S-(2-methylpiperazin-1-yl) N-[2-tert-butyl-3-(phenylmethyl)-6-propylsulfanyl-benzimidazol-5-yl]carbamothioate

Systemtic Name: S-(2-methylpiperazin-1-yl) N-[2-tert-butyl-3-(phenylmethyl)-6-propylsulfanyl-benzimidazol-5-yl]carbamothioate Openeye Name: S-(2-methylpiperazin-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-[(2-methyl-1-piperazinyl)] ester IUPAC Name: S-(2-methylpiperazin-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-(2-methylpiperazino) ester Formula: C27H37N5OS2 MolecularWeight: 511.74558

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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)SN4CCNCC4C

Isomeric SMILES

CCCSC1=C(C=C2C(=C1)N=C(N2CC3=CC=CC=C3)C(C)(C)C)NC(=O)SN4CCNCC4C

InChI

InChI=1S/C27H37N5OS2/c1-6-14-34-24-16-21-23(15-22(24)30-26(33)35-32-13-12-28-17-19(32)2)31(25(29-21)27(3,4)5)18-20-10-8-7-9-11-20/h7-11,15-16,19,28H,6,12-14,17-18H2,1-5H3,(H,30,33)