Geometry & MOs

Info

ID:	229833
PubChem CID:	87569325
Reduced:	I6N6O15C32H38 (1)
Stoich.:	A6B6C15D32E38 (1)
Weight, g/mol:	332.026538
ΔH_f, kcal/mol:	-458.57
Dipole, Da:	7.06
IP(EA), eV:	-10.02(-2.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-carbamothioyl-N-(2,5-dichlorophenyl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

C(CN(C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CN(CC(CO)O)C(=O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)NC(=O)CO)I)O)I)NC(=O)CO)I)O)CO

DOS

IR

Vibrations