N-[(4-iodanyl-3,5-dimethyl-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[(4-iodanyl-3,5-dimethyl-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(4-iodo-3,5-dimethyl-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(4-iodo-3,5-dimethylanilino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(4-iodo-3,5-dimethyl-phenyl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C20H21IN4O3S MolecularWeight: 524.37521

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1I)C)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC(=C1I)C)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H21IN4O3S/c1-12-9-15(10-13(2)18(12)21)22-20(29)23-19(26)14-5-6-16(17(11-14)25(27)28)24-7-3-4-8-24/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,22,23,26,29)