3-[4-(4-methyl-4-oxidanyl-piperazin-4-ium-2-yl)-4-oxidanylidene-butyl]-1-phenethyl-1-(2-sulfanylethyl)urea

Systemtic Name: 3-[4-(4-methyl-4-oxidanyl-piperazin-4-ium-2-yl)-4-oxidanylidene-butyl]-1-phenethyl-1-(2-sulfanylethyl)urea Openeye Name: 3-[4-(4-hydroxy-4-methyl-piperazin-4-ium-2-yl)-4-oxo-butyl]-1-phenethyl-1-(2-sulfanylethyl)urea CAS Name: 3-[4-(4-hydroxy-4-methyl-2-piperazin-4-iumyl)-4-oxobutyl]-1-(2-mercaptoethyl)-1-phenethylurea IUPAC Name: 3-[4-(4-hydroxy-4-methylpiperazin-4-ium-2-yl)-4-oxobutyl]-1-phenethyl-1-(2-sulfanylethyl)urea Traditional Name: 3-[4-(4-hydroxy-4-methyl-piperazin-4-ium-2-yl)-4-keto-butyl]-1-(2-mercaptoethyl)-1-phenethyl-urea Formula: C20H33N4O3S+ MolecularWeight: 409.56602

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCNC(C1)C(=O)CCCNC(=O)N(CCC2=CC=CC=C2)CCS)O

Isomeric SMILES

C[N+]1(CCNC(C1)C(=O)CCCNC(=O)N(CCC2=CC=CC=C2)CCS)O

InChI

InChI=1S/C20H32N4O3S/c1-24(27)14-11-21-18(16-24)19(25)8-5-10-22-20(26)23(13-15-28)12-9-17-6-3-2-4-7-17/h2-4,6-7,18,21,27H,5,8-16H2,1H3,(H-,22,26,28)/p+1