Geometry & MOs

Info

ID:	134348
PubChem CID:	51684285
Reduced:	SN3C15H18 (1)
Stoich.:	AB3C15D18 (1)
Weight, g/mol:	382.195309
ΔH_f, kcal/mol:	81.62
Dipole, Da:	8.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.996184
Charge, e:	1

Chem-info

IUPAC name:

1-[(1S,5R)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)thiourea

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)NC(=N2)CCC[NH2+]CC3=CC=CS3

DOS

IR

Vibrations