N-(2,3-dimethylphenyl)-2-[4-[(phenylmethyl)carbamothioyl]piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2,3-dimethylphenyl)-2-[4-[(phenylmethyl)carbamothioyl]piperazin-1-ium-1-yl]ethanamide Openeye Name: 2-[4-(benzylcarbamothioyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide CAS Name: N-(2,3-dimethylphenyl)-2-[4-[[(phenylmethyl)amino]-sulfanylidenemethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: 2-[4-(benzylcarbamothioyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide Traditional Name: 2-[4-(benzylthiocarbamoyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide Formula: C22H29N4OS+ MolecularWeight: 397.55686

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC(=O)C[NH+]2CCN(CC2)C(=S)NCC3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C(=CC=C1)NC(=O)C[NH+]2CCN(CC2)C(=S)NCC3=CC=CC=C3)C

InChI

InChI=1S/C22H28N4OS/c1-17-7-6-10-20(18(17)2)24-21(27)16-25-11-13-26(14-12-25)22(28)23-15-19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3,(H,23,28)(H,24,27)/p+1