Geometry & MOs

Info

ID:	80426
PubChem CID:	49834400
Reduced:	NOC9H9 (2)
Stoich.:	ABC9D9 (2)
Weight, g/mol:	274.077599
ΔH_f, kcal/mol:	-19.23
Dipole, Da:	4.85
IP(EA), eV:	-8.55(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-methyl-4-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CNCCOC1=C(NC(=O)C2=CC=CC=C21)C3=CC=CC=C3

DOS

IR

Vibrations