N-[(3-ethanoylphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[(3-ethanoylphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(3-acetylphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(3-acetylanilino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(3-acetylphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(3-acetylphenyl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C20H20N4O4S MolecularWeight: 412.4622

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O4S/c1-13(25)14-5-4-6-16(11-14)21-20(29)22-19(26)15-7-8-17(18(12-15)24(27)28)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10H2,1H3,(H2,21,22,26,29)