4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3,4-dimethylphenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3,4-dimethylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(3,4-dimethylphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(3,4-dimethylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3,4-dimethylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(coumaran-5-ylmethyl)-N-(3,4-dimethylphenyl)piperazin-4-ium-1-carbothioamide Formula: C22H28N3OS+ MolecularWeight: 382.54222

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)C

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)C

InChI

InChI=1S/C22H27N3OS/c1-16-3-5-20(13-17(16)2)23-22(27)25-10-8-24(9-11-25)15-18-4-6-21-19(14-18)7-12-26-21/h3-6,13-14H,7-12,15H2,1-2H3,(H,23,27)/p+1