Geometry & MOs

Info

ID:	176370
PubChem CID:	76039101
Reduced:	O3N4H8C9 (1)
Stoich.:	A3B4C8D9 (1)
Weight, g/mol:	199.090509
ΔH_f, kcal/mol:	-27.06
Dipole, Da:	6.86
IP(EA), eV:	-10.14(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-3-ium-4-one

Drug info:

PubChemData

Smile

CC(=O)C1=NC(=O)C2C(=N1)N(C=N2)C(=O)C

DOS

IR

Vibrations