Geometry & MOs

Info

ID:	134349
PubChem CID:	51684514
Reduced:	OSN3C22H28 (1)
Stoich.:	ABC3D22E28 (1)
Weight, g/mol:	381.187484
ΔH_f, kcal/mol:	28.28
Dipole, Da:	5.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.125746
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)NC(=S)NC2C[C@H]3CC[C@@H](C2)[NH+]3CC4=CC=CC=C4

DOS

IR

Vibrations