Geometry & MOs

Info

ID:	41202
PubChem CID:	8145448
Reduced:	FSN5C21H25 (1)
Stoich.:	ABC5D21E25 (1)
Weight, g/mol:	416.137891
ΔH_f, kcal/mol:	63.66
Dipole, Da:	6.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.798998
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F)C

DOS

IR

Vibrations