1-(phenylmethyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea

Systemtic Name: 1-(phenylmethyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea Openeye Name: 1-benzyl-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea CAS Name: 1-[[1-oxo-3-(4-phenyl-1-piperazin-1-iumyl)propyl]amino]-3-(phenylmethyl)thiourea IUPAC Name: 1-benzyl-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea Traditional Name: 1-benzyl-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea Formula: C21H28N5OS+ MolecularWeight: 398.54492

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC(=O)NNC(=S)NCC2=CC=CC=C2)C3=CC=CC=C3

Isomeric SMILES

C1CN(CC[NH+]1CCC(=O)NNC(=S)NCC2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H27N5OS/c27-20(23-24-21(28)22-17-18-7-3-1-4-8-18)11-12-25-13-15-26(16-14-25)19-9-5-2-6-10-19/h1-10H,11-17H2,(H,23,27)(H2,22,24,28)/p+1