Geometry & MOs

Info

ID:	41203
PubChem CID:	8145450
Reduced:	FS2N5C20H23 (1)
Stoich.:	AB2C5D20E23 (1)
Weight, g/mol:	415.130066
ΔH_f, kcal/mol:	55.95
Dipole, Da:	12.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756366
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC2=NN(C(=S)S2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations