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

Systemtic Name: 1-(2-methylphenyl)-3-[2-[1-(thian-4-yl)piperidin-1-ium-4-yl]pyrazol-3-yl]urea Openeye Name: 1-(o-tolyl)-3-[2-(1-tetrahydrothiopyran-4-ylpiperidin-1-ium-4-yl)pyrazol-3-yl]urea CAS Name: 1-(2-methylphenyl)-3-[2-[1-(4-thianyl)-4-piperidin-1-iumyl]-3-pyrazolyl]urea IUPAC Name: 1-(2-methylphenyl)-3-[2-[1-(thian-4-yl)piperidin-1-ium-4-yl]pyrazol-3-yl]urea Traditional Name: 1-(o-tolyl)-3-[2-(1-tetrahydrothiopyran-4-ylpiperidin-1-ium-4-yl)pyrazol-3-yl]urea Formula: C21H30N5OS+ MolecularWeight: 400.5608

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=O)NC2=CC=NN2C3CC[NH+](CC3)C4CCSCC4

Isomeric SMILES

CC1=CC=CC=C1NC(=O)NC2=CC=NN2C3CC[NH+](CC3)C4CCSCC4

InChI

InChI=1S/C21H29N5OS/c1-16-4-2-3-5-19(16)23-21(27)24-20-6-11-22-26(20)18-7-12-25(13-8-18)17-9-14-28-15-10-17/h2-6,11,17-18H,7-10,12-15H2,1H3,(H2,23,24,27)/p+1