tert-butyl 2-[[2-(phenylmethyl)-3-pyrimidin-2-yl-propanethioyl]amino]hexanoate

Systemtic Name: tert-butyl 2-[[2-(phenylmethyl)-3-pyrimidin-2-yl-propanethioyl]amino]hexanoate Openeye Name: tert-butyl 2-[(2-benzyl-3-pyrimidin-2-yl-propanethioyl)amino]hexanoate CAS Name: 2-[[2-(phenylmethyl)-3-(2-pyrimidinyl)-1-sulfanylidenepropyl]amino]hexanoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[(2-benzyl-3-pyrimidin-2-ylpropanethioyl)amino]hexanoate Traditional Name: 2-[[2-benzyl-3-(2-pyrimidyl)propanethioyl]amino]hexanoic acid tert-butyl ester Formula: C24H33N3O2S MolecularWeight: 427.60272

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)OC(C)(C)C)NC(=S)C(CC1=CC=CC=C1)CC2=NC=CC=N2

Isomeric SMILES

CCCCC(C(=O)OC(C)(C)C)NC(=S)C(CC1=CC=CC=C1)CC2=NC=CC=N2

InChI

InChI=1S/C24H33N3O2S/c1-5-6-13-20(23(28)29-24(2,3)4)27-22(30)19(16-18-11-8-7-9-12-18)17-21-25-14-10-15-26-21/h7-12,14-15,19-20H,5-6,13,16-17H2,1-4H3,(H,27,30)