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

Systemtic Name: N-[(2-ethyl-6-methyl-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(2-ethyl-6-methyl-phenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[(2-ethyl-6-methylanilino)-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(2-ethyl-6-methyl-phenyl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C21H24N4O3S MolecularWeight: 412.50526

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

Isomeric SMILES

CCC1=CC=CC(=C1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

InChI

InChI=1S/C21H24N4O3S/c1-3-15-8-6-7-14(2)19(15)22-21(29)23-20(26)16-9-10-17(18(13-16)25(27)28)24-11-4-5-12-24/h6-10,13H,3-5,11-12H2,1-2H3,(H2,22,23,26,29)