Geometry & MOs

Info

ID:	139277
PubChem CID:	52501812
Reduced:	OSN4C21H27 (1)
Stoich.:	ABC4D21E27 (1)
Weight, g/mol:	408.288912
ΔH_f, kcal/mol:	72.86
Dipole, Da:	4.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.823620
Charge, e:	0

Chem-info

IUPAC name:

1-[(2,4-dimethylphenyl)methyl]-3-[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)C[NH+]2CCCC[C@@H]2CC3=CC=CC=C3)C4=CC=CO4

DOS

IR

Vibrations