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

Systemtic Name: 3-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]-4-pyrrolidin-1-yl-benzamide Openeye Name: 3-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]-4-pyrrolidin-1-yl-benzamide CAS Name: 3-nitro-N-[4-[[(1-oxopropylamino)-sulfanylidenemethyl]amino]phenyl]-4-(1-pyrrolidinyl)benzamide IUPAC Name: 3-nitro-N-[4-(propanoylcarbamothioylamino)phenyl]-4-pyrrolidin-1-ylbenzamide Traditional Name: 3-nitro-N-[4-(propionylthiocarbamoylamino)phenyl]-4-pyrrolidino-benzamide Formula: C21H23N5O4S MolecularWeight: 441.50342

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC(=S)NC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CCC(=O)NC(=S)NC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N5O4S/c1-2-19(27)24-21(31)23-16-8-6-15(7-9-16)22-20(28)14-5-10-17(18(13-14)26(29)30)25-11-3-4-12-25/h5-10,13H,2-4,11-12H2,1H3,(H,22,28)(H2,23,24,27,31)