Geometry & MOs

Info

ID:	123601
PubChem CID:	50855215
Reduced:	ClON3H14C20 (1)
Stoich.:	ABC3D14E20 (1)
Weight, g/mol:	297.057198
ΔH_f, kcal/mol:	72.4
Dipole, Da:	6.92
IP(EA), eV:	-9.04(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C=CC(=C2)/C=C(\C#N)/C(=O)NC3=CC(=CC=C3)Cl

DOS

IR

Vibrations