methyl 4-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-[(2-methoxy-5-methylphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(2-methoxy-5-methyl-benzyl)piperazin-4-ium-1-carbothioyl]amino]butyric acid methyl ester Formula: C19H30N3O3S+ MolecularWeight: 380.5248

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=S)NCCCC(=O)OC

Isomeric SMILES

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=S)NCCCC(=O)OC

InChI

InChI=1S/C19H29N3O3S/c1-15-6-7-17(24-2)16(13-15)14-21-9-11-22(12-10-21)19(26)20-8-4-5-18(23)25-3/h6-7,13H,4-5,8-12,14H2,1-3H3,(H,20,26)/p+1