[2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] N-phenyl-4-(phenylmethyl)piperazine-1-carboximidothioate

Systemtic Name: [2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] N-phenyl-4-(phenylmethyl)piperazine-1-carboximidothioate Openeye Name: [2-(2-methyl-4-nitro-anilino)-2-oxo-ethyl] 4-benzyl-N-phenyl-piperazine-1-carboximidothioate CAS Name: N-phenyl-4-(phenylmethyl)-1-piperazinecarboximidothioic acid [2-(2-methyl-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-benzyl-N-phenylpiperazine-1-carboximidothioate Traditional Name: 4-benzyl-N-phenyl-piperazine-1-carboximidothioic acid [2-keto-2-(2-methyl-4-nitro-anilino)ethyl] ester Formula: C27H29N5O3S MolecularWeight: 503.61586

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CSC(=NC2=CC=CC=C2)N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CSC(=NC2=CC=CC=C2)N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C27H29N5O3S/c1-21-18-24(32(34)35)12-13-25(21)29-26(33)20-36-27(28-23-10-6-3-7-11-23)31-16-14-30(15-17-31)19-22-8-4-2-5-9-22/h2-13,18H,14-17,19-20H2,1H3,(H,29,33)