Geometry & MOs

Info

ID:	166506
PubChem CID:	74701876
Reduced:	SO3N4C24H33 (1)
Stoich.:	AB3C4D24E33 (1)
Weight, g/mol:	456.219512
ΔH_f, kcal/mol:	-53.99
Dipole, Da:	7.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.183870
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(diethylamino)propyl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-3H-quinolin-3-yl)methyl]thiourea

Drug info:

PubChemData

Smile

CC[NH+](CC)CCCNC(=S)N(CC1C=C2C=C(C=CC2=NC1=O)OC)CC3=CC=CO3

DOS

IR

Vibrations