Geometry & MOs

Info

ID:	193851
PubChem CID:	78448217
Reduced:	N2O3C20H31 (1)
Stoich.:	A2B3C20D31 (1)
Weight, g/mol:	426.245333
ΔH_f, kcal/mol:	-111.87
Dipole, Da:	8.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.082145
Charge, e:	0

Chem-info

IUPAC name:

3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6-methyl-8-methylidene-2-oxoquinolin-3-yl)methyl]thiourea

Drug info:

PubChemData

Smile

CCOC1CCC2C(C1)CC(C(=O)N2)C[NH2+]CC3=CC=C(C=C3)OC

DOS

IR

Vibrations