Geometry & MOs

Info

ID:	40366
PubChem CID:	8143999
Reduced:	SN5C19H21 (1)
Stoich.:	AB5C19D21 (1)
Weight, g/mol:	412.162963
ΔH_f, kcal/mol:	124.17
Dipole, Da:	3.55
IP(EA), eV:	-8.29(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1CN2C(=S)N(C=N2)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations