Geometry & MOs

Info

ID:	214421
PubChem CID:	84982014
Reduced:	S2N6C20H21 (1)
Stoich.:	A2B6C20D21 (1)
Weight, g/mol:	408.119087
ΔH_f, kcal/mol:	152.53
Dipole, Da:	5.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.909452
Charge, e:	0

Chem-info

IUPAC name:

1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyltetrazole-5-thione

Drug info:

PubChemData

Smile

C1CC[NH+](C(C1)C2=NC3=CC=CC=C3S2)CN4C(=S)N(N=N4)C5=CC=CC=C5

DOS

IR

Vibrations