Geometry & MOs

Info

ID:	40367
PubChem CID:	8144002
Reduced:	S2N5C21H26 (1)
Stoich.:	A2B5C21D26 (1)
Weight, g/mol:	411.155138
ΔH_f, kcal/mol:	96.5
Dipole, Da:	11.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756608
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations