Geometry & MOs

Info

ID:	166754
PubChem CID:	74728917
Reduced:	ClFOSN2H14C18 (1)
Stoich.:	ABCDE2F14G18 (1)
Weight, g/mol:	379.135935
ΔH_f, kcal/mol:	-19.3
Dipole, Da:	1.47
IP(EA), eV:	-8.82(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(3-chlorophenyl)-6-cyclohexyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

Drug info:

PubChemData

Smile

CCN1C2=C(C=CC=C2SC1=NC(=O)C=CC3=CC=CC=C3Cl)F

DOS

IR

Vibrations