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

Systemtic Name: methyl 4-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-(1-naphthylmethyl)piperazin-4-ium-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-(1-naphthalenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(1-naphthylmethyl)piperazin-4-ium-1-carbothioyl]amino]butyric acid methyl ester Formula: C21H28N3O2S+ MolecularWeight: 386.53092

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)N1CC[NH+](CC1)CC2=CC=CC3=CC=CC=C32

Isomeric SMILES

COC(=O)CCCNC(=S)N1CC[NH+](CC1)CC2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C21H27N3O2S/c1-26-20(25)10-5-11-22-21(27)24-14-12-23(13-15-24)16-18-8-4-7-17-6-2-3-9-19(17)18/h2-4,6-9H,5,10-16H2,1H3,(H,22,27)/p+1