Geometry & MOs

Info

ID:	195969
PubChem CID:	78755557
Reduced:	ON5C22H26 (1)
Stoich.:	AB5C22D26 (1)
Weight, g/mol:	343.151847
ΔH_f, kcal/mol:	44.93
Dipole, Da:	3.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.431775
Charge, e:	0

Chem-info

IUPAC name:

1-(2-fluorophenyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)thiourea

Drug info:

PubChemData

Smile

CC(C1=CC=CC2=CC=CC=C21)[NH2+]CC(=O)N3CCN(CC3)C4=NC=CC=N4

DOS

IR

Vibrations