Geometry & MOs

Info

ID:	195510
PubChem CID:	78695023
Reduced:	FO2N3C23H23 (1)
Stoich.:	AB2C3D23E23 (1)
Weight, g/mol:	333.093583
ΔH_f, kcal/mol:	-46.11
Dipole, Da:	3.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768434
Charge, e:	0

Chem-info

IUPAC name:

4-[[1-(2-ethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)[NH2+]CC(=O)NC2=CC=CC=C2C(=O)NC3=CC=C(C=C3)F

DOS

IR

Vibrations