Geometry & MOs

Info

ID:	50688
PubChem CID:	12013265
Reduced:	SN2H7C8 (2)
Stoich.:	AB2C7D8 (2)
Weight, g/mol:	622.085027
ΔH_f, kcal/mol:	116.0
Dipole, Da:	3.24
IP(EA), eV:	-8.33(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[4-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methylamino]phenyl]anilino]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NCN2C(=S)N3C4=CC=CC=C4SC3=N2

DOS

IR

Vibrations