Geometry & MOs

Info

ID:	66781
PubChem CID:	46505251
Reduced:	BrOS2N5H14C15 (1)
Stoich.:	ABC2D5E14F15 (1)
Weight, g/mol:	303.024852
ΔH_f, kcal/mol:	84.58
Dipole, Da:	4.98
IP(EA), eV:	-8.85(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CN(C)C1=C(C=C(C=C1)/C=C\2/C(=N)N3C(=NC2=O)SN=C3SC)Br

DOS

IR

Vibrations