1-propan-2-yl-3-[[4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]methyl]urea

Systemtic Name: 1-propan-2-yl-3-[[4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]methyl]urea Openeye Name: 1-isopropyl-3-[[4-[4-(2-thienylmethyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]urea CAS Name: 1-[[4-[oxo-[4-(thiophen-2-ylmethyl)-1-piperazin-4-iumyl]methyl]phenyl]methyl]-3-propan-2-ylurea IUPAC Name: 1-propan-2-yl-3-[[4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]methyl]urea Traditional Name: 1-isopropyl-3-[4-[4-(2-thenyl)piperazin-4-ium-1-carbonyl]benzyl]urea Formula: C21H29N4O2S+ MolecularWeight: 401.54556

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)NCC1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC=CS3

Isomeric SMILES

CC(C)NC(=O)NCC1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC=CS3

InChI

InChI=1S/C21H28N4O2S/c1-16(2)23-21(27)22-14-17-5-7-18(8-6-17)20(26)25-11-9-24(10-12-25)15-19-4-3-13-28-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H2,22,23,27)/p+1