Geometry & MOs

Info

ID:	192061
PubChem CID:	78221372
Reduced:	SO3N5H24C25 (1)
Stoich.:	AB3C5D24E25 (1)
Weight, g/mol:	413.250084
ΔH_f, kcal/mol:	13.47
Dipole, Da:	6.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.868254
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[N+]2=C(N=C3C2C(=O)N(C(=O)N3C)C)SCC4=CC(=O)N=C5C4C=CC=C5

DOS

IR

Vibrations