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

Systemtic Name: 2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(4-phenoxyphenyl)ethanamide Openeye Name: 2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide CAS Name: 2-[4-[(2,3-dimethylanilino)-sulfanylidenemethyl]-1-piperazin-1-iumyl]-N-(4-phenoxyphenyl)acetamide IUPAC Name: 2-[4-[(2,3-dimethylphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide Traditional Name: 2-[4-[(2,3-dimethylphenyl)thiocarbamoyl]piperazin-1-ium-1-yl]-N-(4-phenoxyphenyl)acetamide Formula: C27H31N4O2S+ MolecularWeight: 475.62564

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NC(=S)N2CC[NH+](CC2)CC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)C

Isomeric SMILES

CC1=C(C(=CC=C1)NC(=S)N2CC[NH+](CC2)CC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)C

InChI

InChI=1S/C27H30N4O2S/c1-20-7-6-10-25(21(20)2)29-27(34)31-17-15-30(16-18-31)19-26(32)28-22-11-13-24(14-12-22)33-23-8-4-3-5-9-23/h3-14H,15-19H2,1-2H3,(H,28,32)(H,29,34)/p+1