N-(cyanomethyl)-3-methylsulfonyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide

Systemtic Name: N-(cyanomethyl)-3-methylsulfonyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide Openeye Name: N-(cyanomethyl)-3-methylsulfonyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide CAS Name: N-(cyanomethyl)-3-methylsulfonyl-2-[[(4-nitroanilino)-sulfanylidenemethyl]amino]propanamide IUPAC Name: N-(cyanomethyl)-3-methylsulfonyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide Traditional Name: N-(cyanomethyl)-3-mesyl-2-[(4-nitrophenyl)thiocarbamoylamino]propionamide Formula: C13H15N5O5S2 MolecularWeight: 385.4187

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CC(C(=O)NCC#N)NC(=S)NC1=CC=C(C=C1)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)CC(C(=O)NCC#N)NC(=S)NC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C13H15N5O5S2/c1-25(22,23)8-11(12(19)15-7-6-14)17-13(24)16-9-2-4-10(5-3-9)18(20)21/h2-5,11H,7-8H2,1H3,(H,15,19)(H2,16,17,24)