Geometry & MOs

Info

ID:	191246
PubChem CID:	78123186
Reduced:	SN3O3C21H23 (1)
Stoich.:	AB3C3D21E23 (1)
Weight, g/mol:	414.04015
ΔH_f, kcal/mol:	-48.56
Dipole, Da:	7.04
IP(EA), eV:	-8.97(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-bromophenyl)methylsulfanyl]-5-ethynyl-6-(2-methylphenyl)-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2C(C(=O)NC(N2)SCC3=CC(=CC(=C3)OC)OC)C#N

DOS

IR

Vibrations