Geometry & MOs

Info

ID:	67412
PubChem CID:	46506425
Reduced:	FSO2N3C20H22 (1)
Stoich.:	ABC2D3E20F22 (1)
Weight, g/mol:	500.155198
ΔH_f, kcal/mol:	-71.15
Dipole, Da:	4.4
IP(EA), eV:	-8.47(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[4-[(2-ethoxycarbonylphenyl)carbamothioyl]piperazine-1-carbothioyl]amino]benzoate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCN(CC2)C3=CC=CC=C3F

DOS

IR

Vibrations