N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide

Systemtic Name: N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide Openeye Name: N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide CAS Name: N-[4-[[[[[(E)-3-(3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]hydrazo]-oxomethyl]phenyl]butanamide IUPAC Name: N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide Traditional Name: N-[4-[[[(E)-3-(3-nitrophenyl)acryloyl]thiocarbamoylamino]carbamoyl]phenyl]butyramide Formula: C21H21N5O5S MolecularWeight: 455.48694

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CCCC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O5S/c1-2-4-18(27)22-16-10-8-15(9-11-16)20(29)24-25-21(32)23-19(28)12-7-14-5-3-6-17(13-14)26(30)31/h3,5-13H,2,4H2,1H3,(H,22,27)(H,24,29)(H2,23,25,28,32)/b12-7+