Geometry & MOs

Info

ID:	164737
PubChem CID:	74444521
Reduced:	SN4O6H17C18 (1)
Stoich.:	AB4C6D17E18 (1)
Weight, g/mol:	458.271548
ΔH_f, kcal/mol:	-63.56
Dipole, Da:	8.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.064141
Charge, e:	0

Chem-info

IUPAC name:

1-[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-phenylthiourea

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)NN=CC3=CC=CC=C3C(=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations