Geometry & MOs

Info

ID:	79700
PubChem CID:	49830025
Reduced:	ON5C24H32 (1)
Stoich.:	AB5C24D32 (1)
Weight, g/mol:	402.172562
ΔH_f, kcal/mol:	4.84
Dipole, Da:	3.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.950169
Charge, e:	0

Chem-info

IUPAC name:

1-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=C(C(=NN12)C)C3=CC=CC=C3)C)CCC(=O)NCC[NH+]4CCCC4

DOS

IR

Vibrations