N-[(2,3-dimethyl-6-nitro-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[(2,3-dimethyl-6-nitro-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(2,3-dimethyl-6-nitro-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(2,3-dimethyl-6-nitroanilino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(2,3-dimethyl-6-nitro-phenyl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C20H21N5O5S MolecularWeight: 443.47624

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

InChI

InChI=1S/C20H21N5O5S/c1-12-5-7-16(24(27)28)18(13(12)2)21-20(31)22-19(26)14-6-8-15(17(11-14)25(29)30)23-9-3-4-10-23/h5-8,11H,3-4,9-10H2,1-2H3,(H2,21,22,26,31)