Geometry & MOs

Info

ID:	191247
PubChem CID:	78123187
Reduced:	BrOSN2H19C20 (1)
Stoich.:	ABCD2E19F20 (1)
Weight, g/mol:	410.141262
ΔH_f, kcal/mol:	50.89
Dipole, Da:	4.67
IP(EA), eV:	-9.12(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-6-(4-propan-2-ylphenyl)-1,3-diazinane-5-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2C(C(=O)NC(N2)SCC3=CC=CC=C3Br)C#C

DOS

IR

Vibrations