Geometry & MOs

Info

ID:	66802
PubChem CID:	46505291
Reduced:	S2N4O4H18C21 (1)
Stoich.:	A2B4C4D18E21 (1)
Weight, g/mol:	358.092204
ΔH_f, kcal/mol:	-20.03
Dipole, Da:	6.73
IP(EA), eV:	-8.89(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)C2=CC=C(O2)/C=C\3/C(=N)N4C(=NC3=O)SN=C4SCC

DOS

IR

Vibrations