[6-[2-(aminomethyl)-3-(3-nitrophenyl)-1-oxidanyl-propyl]-2-sulfanylidene-1H-pyrimidin-4-yl] thiocyanate

Systemtic Name: [6-[2-(aminomethyl)-3-(3-nitrophenyl)-1-oxidanyl-propyl]-2-sulfanylidene-1H-pyrimidin-4-yl] thiocyanate Openeye Name: [6-[2-(aminomethyl)-1-hydroxy-3-(3-nitrophenyl)propyl]-2-thioxo-1H-pyrimidin-4-yl] thiocyanate CAS Name: thiocyanic acid [6-[2-(aminomethyl)-1-hydroxy-3-(3-nitrophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-yl] ester IUPAC Name: [6-[2-(aminomethyl)-1-hydroxy-3-(3-nitrophenyl)propyl]-2-sulfanylidene-1H-pyrimidin-4-yl] thiocyanate Traditional Name: thiocyanic acid [6-[2-(aminomethyl)-1-hydroxy-3-(3-nitrophenyl)propyl]-2-thioxo-1H-pyrimidin-4-yl] ester Formula: C15H15N5O3S2 MolecularWeight: 377.4413

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)[N+](=O)[O-])CC(CN)C(C2=CC(=NC(=S)N2)SC#N)O

Isomeric SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])CC(CN)C(C2=CC(=NC(=S)N2)SC#N)O

InChI

InChI=1S/C15H15N5O3S2/c16-7-10(4-9-2-1-3-11(5-9)20(22)23)14(21)12-6-13(25-8-17)19-15(24)18-12/h1-3,5-6,10,14,21H,4,7,16H2,(H,18,19,24)