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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=S)NNC(=O)CC[NH+]2CCN(CC2)C3=CC=CC=C3

Isomeric SMILES

CC1=CC(=CC=C1)NC(=S)NNC(=O)CC[NH+]2CCN(CC2)C3=CC=CC=C3

InChI

InChI=1S/C21H27N5OS/c1-17-6-5-7-18(16-17)22-21(28)24-23-20(27)10-11-25-12-14-26(15-13-25)19-8-3-2-4-9-19/h2-9,16H,10-15H2,1H3,(H,23,27)(H2,22,24,28)/p+1