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

Systemtic Name: N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamothioylamino]propanamide Openeye Name: N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamothioylamino]propanamide CAS Name: N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[[(4-nitroanilino)-sulfanylidenemethyl]amino]propanamide IUPAC Name: N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamothioylamino]propanamide Traditional Name: N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)thiocarbamoylamino]propionamide Formula: C18H17N5O4S MolecularWeight: 399.42368

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(C(=O)NCC#N)NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])O

Isomeric SMILES

C1=CC(=CC=C1CC(C(=O)NCC#N)NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])O

InChI

InChI=1S/C18H17N5O4S/c19-9-10-20-17(25)16(11-12-1-7-15(24)8-2-12)22-18(28)21-13-3-5-14(6-4-13)23(26)27/h1-8,16,24H,10-11H2,(H,20,25)(H2,21,22,28)