Geometry & MOs

Info

ID:	66807
PubChem CID:	46505300
Reduced:	OS2N5H19C20 (1)
Stoich.:	AB2C5D19E20 (1)
Weight, g/mol:	427.093681
ΔH_f, kcal/mol:	86.7
Dipole, Da:	9.91
IP(EA), eV:	-8.53(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-3-ethylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCSC1=NSC2=NC(=O)/C(=C\C3=C(N(C(=C3)C)C4=CC=CC=C4)C)/C(=N)N21

DOS

IR

Vibrations