Geometry & MOs

Info

ID:	67383
PubChem CID:	46506381
Reduced:	S2N4O4C17H18 (1)
Stoich.:	A2B4C4D17E18 (1)
Weight, g/mol:	458.126006
ΔH_f, kcal/mol:	-23.72
Dipole, Da:	7.86
IP(EA), eV:	-9.01(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[[4-(4-nitrophenyl)piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=CS1)NC(=S)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations