Geometry & MOs

Info

ID:	40439
PubChem CID:	8144132
Reduced:	S2N3O3C20H24 (1)
Stoich.:	A2B3C3D20E24 (1)
Weight, g/mol:	353.131031
ΔH_f, kcal/mol:	-23.72
Dipole, Da:	3.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803326
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-phenylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations