Geometry & MOs

Info

ID:	66825
PubChem CID:	46505333
Reduced:	S2O3N4C17H18 (1)
Stoich.:	A2B3C4D17E18 (1)
Weight, g/mol:	404.097683
ΔH_f, kcal/mol:	-10.84
Dipole, Da:	9.93
IP(EA), eV:	-8.78(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-6-[(E)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-(2-methylpropylsulfanyl)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC(C)CSC1=NSC2=NC(=O)C(=C(N21)N)/C=C/3\C=CC(=O)C(=C3)OC

DOS

IR

Vibrations