Geometry & MOs

Info

ID:	186123
PubChem CID:	77392861
Reduced:	OSF3N6C23H23 (1)
Stoich.:	ABC3D6E23F23 (1)
Weight, g/mol:	452.179459
ΔH_f, kcal/mol:	-100.3
Dipole, Da:	8.48
IP(EA), eV:	-8.42(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(fluoromethyl)-N-[4-methyl-3-[[5-methyl-2-(6-sulfanylidene-1,3-diazinan-4-yl)pyrazol-3-yl]amino]phenyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)NC3=C(C=NN3C)C4CC(=S)NCN4

DOS

IR

Vibrations