4-[2-[[3-methyl-1-(4-nitrophenyl)-5-oxidanylidene-pyrazol-4-ylidene]methylamino]ethyl]-N-prop-2-enyl-piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[2-[[3-methyl-1-(4-nitrophenyl)-5-oxidanylidene-pyrazol-4-ylidene]methylamino]ethyl]-N-prop-2-enyl-piperazin-4-ium-1-carbothioamide Openeye Name: N-allyl-4-[2-[[3-methyl-1-(4-nitrophenyl)-5-oxo-pyrazol-4-ylidene]methylamino]ethyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-[2-[[3-methyl-1-(4-nitrophenyl)-5-oxo-4-pyrazolylidene]methylamino]ethyl]-N-prop-2-enyl-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[2-[[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methylamino]ethyl]-N-prop-2-enylpiperazin-4-ium-1-carbothioamide Traditional Name: N-allyl-4-[2-[[5-keto-3-methyl-1-(4-nitrophenyl)-2-pyrazolin-4-ylidene]methylamino]ethyl]piperazin-4-ium-1-carbothioamide Formula: C21H28N7O3S+ MolecularWeight: 458.55712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1=CNCC[NH+]2CCN(CC2)C(=S)NCC=C)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=NN(C(=O)C1=CNCC[NH+]2CCN(CC2)C(=S)NCC=C)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N7O3S/c1-3-8-23-21(32)26-13-11-25(12-14-26)10-9-22-15-19-16(2)24-27(20(19)29)17-4-6-18(7-5-17)28(30)31/h3-7,15,22H,1,8-14H2,2H3,(H,23,32)/p+1