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

Systemtic Name: methyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-[(4-cyanophenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(4-cyanobenzyl)piperazin-4-ium-1-carbothioyl]amino]butyric acid methyl ester Formula: C18H25N4O2S+ MolecularWeight: 361.4817

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H24N4O2S/c1-24-17(23)3-2-8-20-18(25)22-11-9-21(10-12-22)14-16-6-4-15(13-19)5-7-16/h4-7H,2-3,8-12,14H2,1H3,(H,20,25)/p+1