methyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate

Systemtic Name: methyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-(3-chlorobenzyl)piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C19H29ClN3O2S+ MolecularWeight: 398.97046

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC2=CC(=CC=C2)Cl

Isomeric SMILES

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC2=CC(=CC=C2)Cl

InChI

InChI=1S/C19H28ClN3O2S/c1-25-18(24)8-3-2-4-9-21-19(26)23-12-10-22(11-13-23)15-16-6-5-7-17(20)14-16/h5-7,14H,2-4,8-13,15H2,1H3,(H,21,26)/p+1