Geometry & MOs

Info

ID:	54259
PubChem CID:	16957241
Reduced:	ClSN3O3H20C22 (1)
Stoich.:	ABC3D3E20F22 (1)
Weight, g/mol:	407.130363
ΔH_f, kcal/mol:	37.78
Dipole, Da:	5.0
IP(EA), eV:	-8.57(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-benzylpiperazin-1-yl)-[5-(2-nitrophenyl)furan-2-yl]methanethione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2CCN(CC2)C(=S)C3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-])Cl

DOS

IR

Vibrations