S-[(4-tert-butylphenyl)methyl] N-(2-octylpyridin-3-yl)carbamothioate

Systemtic Name: S-[(4-tert-butylphenyl)methyl] N-(2-octylpyridin-3-yl)carbamothioate Openeye Name: S-[(4-tert-butylphenyl)methyl] N-(2-octyl-3-pyridyl)carbamothioate CAS Name: N-(2-octyl-3-pyridinyl)carbamothioic acid S-[(4-tert-butylphenyl)methyl] ester IUPAC Name: S-[(4-tert-butylphenyl)methyl] N-(2-octylpyridin-3-yl)carbamothioate Traditional Name: N-(2-octyl-3-pyridyl)thiocarbamic acid S-(4-tert-butylbenzyl) ester Formula: C25H36N2OS MolecularWeight: 412.63114

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C

Isomeric SMILES

CCCCCCCCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C

InChI

InChI=1S/C25H36N2OS/c1-5-6-7-8-9-10-12-22-23(13-11-18-26-22)27-24(28)29-19-20-14-16-21(17-15-20)25(2,3)4/h11,13-18H,5-10,12,19H2,1-4H3,(H,27,28)