Geometry & MOs

Info

ID:

133446

PubChem CID:

51528647

Reduced:

BrN2O6H16C24 (1)

Stoich.:

AB2C6D16E24 (1)

Weight, g/mol:

212.13472

ΔHf, kcal/mol:

-69.43

Dipole, Da:

19.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.081109

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R)-N-cyclopropyl-3,5-dimethylpiperidine-1-carbothioamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)C2=CC=C(O2)/C=C\3/C(=O)N=C(N(C3=O)C4=CC=C(C=C4)Br)[O-]

DOS

IR

Vibrations