Geometry & MOs

Info

ID:	67398
PubChem CID:	46506405
Reduced:	ClSO2N3H12C17 (1)
Stoich.:	ABC2D3E12F17 (1)
Weight, g/mol:	588.134856
ΔH_f, kcal/mol:	-1.02
Dipole, Da:	8.83
IP(EA), eV:	-8.5(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[[4-[[2,5-bis(methoxycarbonyl)phenyl]carbamothioyl]piperazine-1-carbothioyl]amino]benzene-1,4-dicarboxylate

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)NC3=C2NC(=S)N(C3=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations