Geometry & MOs

Info

ID:	14059
PubChem CID:	403050
Reduced:	BrSO3N4C17H17 (1)
Stoich.:	ABC3D4E17F17 (1)
Weight, g/mol:	436.02047
ΔH_f, kcal/mol:	-29.11
Dipole, Da:	4.48
IP(EA), eV:	-8.89(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)SC(C)C(=O)NN=CC2=CC3=C(C=C2Br)OCO3)C

DOS

IR

Vibrations