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

Systemtic Name: N-[[4-(diethylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[4-(diethylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[4-(diethylamino)anilino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[4-(diethylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[4-(diethylamino)phenyl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C22H27N5O3S MolecularWeight: 441.54648

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N5O3S/c1-3-25(4-2)18-10-8-17(9-11-18)23-22(31)24-21(28)16-7-12-19(20(15-16)27(29)30)26-13-5-6-14-26/h7-12,15H,3-6,13-14H2,1-2H3,(H2,23,24,28,31)