methyl 2-[4-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioylamino]phenyl]ethanoate

Systemtic Name: methyl 2-[4-[[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioylamino]phenyl]ethanoate Openeye Name: methyl 2-[4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]phenyl]acetate CAS Name: 2-[4-[[[4-(phenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]phenyl]acetate Traditional Name: 2-[4-[(4-benzylpiperazin-4-ium-1-carbothioyl)amino]phenyl]acetic acid methyl ester Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)CC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H25N3O2S/c1-26-20(25)15-17-7-9-19(10-8-17)22-21(27)24-13-11-23(12-14-24)16-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,22,27)/p+1