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

Systemtic Name: methyl 6-[[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-[(4-cyanophenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-(4-cyanobenzyl)piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C20H29N4O2S+ MolecularWeight: 389.53486

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H28N4O2S/c1-26-19(25)5-3-2-4-10-22-20(27)24-13-11-23(12-14-24)16-18-8-6-17(15-21)7-9-18/h6-9H,2-5,10-14,16H2,1H3,(H,22,27)/p+1