Geometry & MOs

Info

ID:	54258
PubChem CID:	16957239
Reduced:	ClSN3O3H20C22 (1)
Stoich.:	ABC3D3E20F22 (1)
Weight, g/mol:	441.09139
ΔH_f, kcal/mol:	41.21
Dipole, Da:	4.72
IP(EA), eV:	-8.59(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-[5-(3-nitrophenyl)furan-2-yl]methanethione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=CC=C(O2)C(=S)N3CCN(CC3)C4=CC=CC=C4[N+](=O)[O-])Cl

DOS

IR

Vibrations