Geometry & MOs

Info

ID:	165163
PubChem CID:	74509063
Reduced:	SO2N5C19H32 (1)
Stoich.:	AB2C5D19E32 (1)
Weight, g/mol:	393.219846
ΔH_f, kcal/mol:	-53.98
Dipole, Da:	8.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755420
Charge, e:	0

Chem-info

IUPAC name:

1-cyclopropyl-3-[1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea

Drug info:

PubChemData

Smile

C1CCN(CC1)C(=O)CCC2CNC(=O)C3[NH+]2CC(C3)NC(=S)NC4CC4

DOS

IR

Vibrations