Geometry & MOs

Info

ID:	40447
PubChem CID:	8144144
Reduced:	OSN4C20H23 (1)
Stoich.:	ABC4D20E23 (1)
Weight, g/mol:	366.151433
ΔH_f, kcal/mol:	82.81
Dipole, Da:	5.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.810132
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)OC(=N2)CC3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations