1-[(2S,3S)-1-[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxidanylidene-pentan-2-yl]urea

Systemtic Name: 1-[(2S,3S)-1-[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxidanylidene-pentan-2-yl]urea Openeye Name: [(1S,2S)-1-[4-[(5-bromo-2-thienyl)methyl]piperazin-4-ium-1-carbonyl]-2-methyl-butyl]urea CAS Name: [(2S,3S)-1-[4-[(5-bromo-2-thiophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-1-oxopentan-2-yl]urea IUPAC Name: [(2S,3S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxopentan-2-yl]urea Traditional Name: [(1S,2S)-1-[4-[(5-bromo-2-thienyl)methyl]piperazin-4-ium-1-carbonyl]-2-methyl-butyl]urea Formula: C16H26BrN4O2S+ MolecularWeight: 418.37224

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CC[NH+](CC1)CC2=CC=C(S2)Br)NC(=O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CC[NH+](CC1)CC2=CC=C(S2)Br)NC(=O)N

InChI

InChI=1S/C16H25BrN4O2S/c1-3-11(2)14(19-16(18)23)15(22)21-8-6-20(7-9-21)10-12-4-5-13(17)24-12/h4-5,11,14H,3,6-10H2,1-2H3,(H3,18,19,23)/p+1/t11-,14-/m0/s1