Geometry & MOs

Info

ID:	68729
PubChem CID:	46508993
Reduced:	SO2N3C21H21 (1)
Stoich.:	AB2C3D21E21 (1)
Weight, g/mol:	448.193297
ΔH_f, kcal/mol:	-12.42
Dipole, Da:	4.97
IP(EA), eV:	-8.69(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylanilino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=C2)SC3=NC(=CC(=N3)C)C

DOS

IR

Vibrations