Geometry & MOs

Info

ID:	40506
PubChem CID:	8144245
Reduced:	OS2N5C18H22 (1)
Stoich.:	AB2C5D18E22 (1)
Weight, g/mol:	366.151433
ΔH_f, kcal/mol:	87.37
Dipole, Da:	6.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800327
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CC2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations