Geometry & MOs

Info

ID:	321874
PubChem CID:	126667128
Reduced:	ClF2O3N6C21H21 (1)
Stoich.:	AB2C3D6E21F21 (1)
Weight, g/mol:	226.92657
ΔH_f, kcal/mol:	-138.4
Dipole, Da:	4.69
IP(EA), eV:	-9.28(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(Z)-2-iodoprop-1-enyl]methanethioamide

Drug info:

PubChemData

Smile

C1C[C@H]([C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C=CC(=C5)F)Cl)F)O)O

DOS

IR

Vibrations