1-(2-methylphenyl)-3-[2-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-1-ium-4-yl]pyrazol-3-yl]urea

Systemtic Name: 1-(2-methylphenyl)-3-[2-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-1-ium-4-yl]pyrazol-3-yl]urea Openeye Name: 1-[2-[1-[(1S)-1-methyl-2-methylsulfanyl-ethyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-3-(o-tolyl)urea CAS Name: 1-(2-methylphenyl)-3-[2-[1-[(2S)-1-(methylthio)propan-2-yl]-4-piperidin-1-iumyl]-3-pyrazolyl]urea IUPAC Name: 1-(2-methylphenyl)-3-[2-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-1-ium-4-yl]pyrazol-3-yl]urea Traditional Name: 1-[2-[1-[(1S)-1-methyl-2-(methylthio)ethyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-3-(o-tolyl)urea Formula: C20H30N5OS+ MolecularWeight: 388.5501

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=O)NC2=CC=NN2C3CC[NH+](CC3)C(C)CSC

Isomeric SMILES

CC1=CC=CC=C1NC(=O)NC2=CC=NN2C3CC[NH+](CC3)[C@@H](C)CSC

InChI

InChI=1S/C20H29N5OS/c1-15-6-4-5-7-18(15)22-20(26)23-19-8-11-21-25(19)17-9-12-24(13-10-17)16(2)14-27-3/h4-8,11,16-17H,9-10,12-14H2,1-3H3,(H2,22,23,26)/p+1/t16-/m0/s1