Geometry & MOs

Info

ID:	192750
PubChem CID:	78307899
Reduced:	SN3O3C22H31 (1)
Stoich.:	AB3C3D22E31 (1)
Weight, g/mol:	449.251227
ΔH_f, kcal/mol:	-83.25
Dipole, Da:	8.12
IP(EA), eV:	-8.56(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]thiourea

Drug info:

PubChemData

Smile

CCOCCCNC(=S)N(CC1CCCO1)CC2C=C3C=CC(=CC3=NC2=O)C

DOS

IR

Vibrations