Geometry & MOs

Info

ID:	40387
PubChem CID:	8144027
Reduced:	OS2N5C20H23 (1)
Stoich.:	AB2C5D20E23 (1)
Weight, g/mol:	398.147313
ΔH_f, kcal/mol:	82.34
Dipole, Da:	6.09
IP(EA), eV:	-8.2(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(3-methylanilino)-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,4-thiadiazole-2-thione

Drug info:

PubChemData

Smile

COC1=CC=CC=C1NC2=NN(C(=S)S2)CN3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations