Geometry & MOs

Info

ID:	170818
PubChem CID:	75283989
Reduced:	SN3O4C16H18 (1)
Stoich.:	AB3C4D16E18 (1)
Weight, g/mol:	358.122538
ΔH_f, kcal/mol:	-113.11
Dipole, Da:	1.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.918606
Charge, e:	1

Chem-info

IUPAC name:

2-[3-(3-methylphenyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-propan-2-ylacetamide

Drug info:

PubChemData

Smile

CCCN1C(=O)C2C(=[N+](C1=O)CC(=O)NCC3=CC=CO3)C=CS2

DOS

IR

Vibrations