Geometry & MOs

Info

ID:	62841
PubChem CID:	26737186
Reduced:	ION3C16H16 (1)
Stoich.:	ABC3D16E16 (1)
Weight, g/mol:	459.162806
ΔH_f, kcal/mol:	27.12
Dipole, Da:	4.26
IP(EA), eV:	-8.93(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea

Drug info:

PubChemData

Smile

C1CCN(C1)C2=C(C=CC=N2)C(=O)NC3=CC(=CC=C3)I

DOS

IR

Vibrations