Geometry & MOs

Info

ID:	66286
PubChem CID:	46501290
Reduced:	Br2N3O4C20H21 (1)
Stoich.:	A2B3C4D20E21 (1)
Weight, g/mol:	414.103814
ΔH_f, kcal/mol:	-119.8
Dipole, Da:	3.84
IP(EA), eV:	-8.59(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-5-[(4-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Br)OCC(=O)N/N=C(\C)/CC(=O)NC2=CC=CC=C2OC)Br

DOS

IR

Vibrations