Geometry & MOs

Info

ID:

448725

PubChem CID:

135293036

Reduced:

OSF3N6C25H27 (1)

Stoich.:

ABC3D6E25F27 (1)

Weight, g/mol:

558.238865

ΔHf, kcal/mol:

-83.72

Dipole, Da:

13.04

IP(EA), eV:

 -8.57(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-N-[(1-methylcyclobutyl)-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamothioyl]formamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=CC=C(C=C2)N3C(N(C(=O)C34CCC4)C5=CC(=C(N=C5)C#N)C(F)(F)F)SC

DOS

IR

Vibrations