Geometry & MOs

Info

ID:	58031
PubChem CID:	24423614
Reduced:	SO2N3C8H8 (2)
Stoich.:	AB2C3D8E8 (2)
Weight, g/mol:	335.130363
ΔH_f, kcal/mol:	59.24
Dipole, Da:	11.68
IP(EA), eV:	-9.14(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(4-acetylpiperazine-1-carbothioyl)amino]benzoate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NC(=S)NCCNC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations