Geometry & MOs

Info

ID:	191248
PubChem CID:	78123205
Reduced:	SO3N4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	371.127918
ΔH_f, kcal/mol:	23.04
Dipole, Da:	2.87
IP(EA), eV:	-9.64(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-oxo-2-pentylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carbonitrile

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C2C(C(=O)NC(N2)SCC3=CC(=CC=C3)[N+](=O)[O-])C#N

DOS

IR

Vibrations