[2-[(4-iodophenyl)amino]-2-oxidanylidene-ethyl] N-phenylazepane-1-carboximidothioate

Systemtic Name: [2-[(4-iodophenyl)amino]-2-oxidanylidene-ethyl] N-phenylazepane-1-carboximidothioate Openeye Name: [2-(4-iodoanilino)-2-oxo-ethyl] N-phenylazepane-1-carboximidothioate CAS Name: N-phenyl-1-azepanecarboximidothioic acid [2-(4-iodoanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-iodoanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate Traditional Name: N-phenylazepane-1-carboximidothioic acid [2-(4-iodoanilino)-2-keto-ethyl] ester Formula: C21H24IN3OS MolecularWeight: 493.40423

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=NC2=CC=CC=C2)SCC(=O)NC3=CC=C(C=C3)I

Isomeric SMILES

C1CCCN(CC1)C(=NC2=CC=CC=C2)SCC(=O)NC3=CC=C(C=C3)I

InChI

InChI=1S/C21H24IN3OS/c22-17-10-12-19(13-11-17)23-20(26)16-27-21(24-18-8-4-3-5-9-18)25-14-6-1-2-7-15-25/h3-5,8-13H,1-2,6-7,14-16H2,(H,23,26)