[(6R)-6-tert-butyl-7-oxidanylidene-5-(phenylmethyl)-1,3,5-triazepin-6-yl]oxymethyl thiocyanate

Systemtic Name: [(6R)-6-tert-butyl-7-oxidanylidene-5-(phenylmethyl)-1,3,5-triazepin-6-yl]oxymethyl thiocyanate Openeye Name: [(6R)-5-benzyl-6-tert-butyl-7-oxo-1,3,5-triazepin-6-yl]oxymethyl thiocyanate CAS Name: thiocyanic acid [(6R)-6-tert-butyl-7-oxo-5-(phenylmethyl)-1,3,5-triazepin-6-yl]oxymethyl ester IUPAC Name: [(6R)-5-benzyl-6-tert-butyl-7-oxo-1,3,5-triazepin-6-yl]oxymethyl thiocyanate Traditional Name: thiocyanic acid [(6R)-5-benzyl-6-tert-butyl-7-keto-1,3,5-triazepin-6-yl]oxymethyl ester Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1(C(=O)N=CN=CN1CC2=CC=CC=C2)OCSC#N

Isomeric SMILES

CC(C)(C)[C@]1(C(=O)N=CN=CN1CC2=CC=CC=C2)OCSC#N

InChI

InChI=1S/C17H20N4O2S/c1-16(2,3)17(23-13-24-10-18)15(22)20-11-19-12-21(17)9-14-7-5-4-6-8-14/h4-8,11-12H,9,13H2,1-3H3/t17-/m0/s1