N-butan-2-yl-2-[[(phenylmethyl)-(pyridin-1-ium-3-ylmethyl)carbamothioyl]amino]ethanamide

Systemtic Name: N-butan-2-yl-2-[[(phenylmethyl)-(pyridin-1-ium-3-ylmethyl)carbamothioyl]amino]ethanamide Openeye Name: 2-[[benzyl(pyridin-1-ium-3-ylmethyl)carbamothioyl]amino]-N-sec-butyl-acetamide CAS Name: N-butan-2-yl-2-[[[(phenylmethyl)-(3-pyridin-1-iumylmethyl)amino]-sulfanylidenemethyl]amino]acetamide IUPAC Name: 2-[[benzyl(pyridin-1-ium-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide Traditional Name: 2-[[benzyl(pyridin-1-ium-3-ylmethyl)thiocarbamoyl]amino]-N-sec-butyl-acetamide Formula: C20H27N4OS+ MolecularWeight: 371.51958

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)CNC(=S)N(CC1=CC=CC=C1)CC2=C[NH+]=CC=C2

Isomeric SMILES

CCC(C)NC(=O)CNC(=S)N(CC1=CC=CC=C1)CC2=C[NH+]=CC=C2

InChI

InChI=1S/C20H26N4OS/c1-3-16(2)23-19(25)13-22-20(26)24(14-17-8-5-4-6-9-17)15-18-10-7-11-21-12-18/h4-12,16H,3,13-15H2,1-2H3,(H,22,26)(H,23,25)/p+1