Geometry & MOs

Info

ID:	448726
PubChem CID:	135293039
Reduced:	OSF3N6C28H33 (1)
Stoich.:	ABC3D6E28F33 (1)
Weight, g/mol:	270.082684
ΔH_f, kcal/mol:	-90.12
Dipole, Da:	13.82
IP(EA), eV:	-8.6(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1-formylcyclobutyl)-N-isoquinolin-7-ylmethanethioamide

Drug info:

PubChemData

Smile

CC1(CCC1)N(C2=CC=C(C=C2)CCCN3CCN(CC3)C)C(=S)N(C=O)C4=CC(=C(N=C4)C#N)C(F)(F)F

DOS

IR

Vibrations