[1,3-dimethyl-5-oxidanylidene-2-(phenylmethyl)pyrazol-4-yl] thiocyanate

Systemtic Name: [1,3-dimethyl-5-oxidanylidene-2-(phenylmethyl)pyrazol-4-yl] thiocyanate Openeye Name: (1-benzyl-2,5-dimethyl-3-oxo-pyrazol-4-yl) thiocyanate CAS Name: thiocyanic acid [1,3-dimethyl-5-oxo-2-(phenylmethyl)-4-pyrazolyl] ester IUPAC Name: (1-benzyl-2,5-dimethyl-3-oxopyrazol-4-yl) thiocyanate Traditional Name: thiocyanic acid (1-benzyl-3-keto-2,5-dimethyl-3-pyrazolin-4-yl) ester Formula: C13H13N3OS MolecularWeight: 259.32682

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1CC2=CC=CC=C2)C)SC#N

Isomeric SMILES

CC1=C(C(=O)N(N1CC2=CC=CC=C2)C)SC#N

InChI

InChI=1S/C13H13N3OS/c1-10-12(18-9-14)13(17)15(2)16(10)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3