Geometry & MOs

Info

ID:	195063
PubChem CID:	78629249
Reduced:	O3N4C21H23 (1)
Stoich.:	A3B4C21D23 (1)
Weight, g/mol:	382.117356
ΔH_f, kcal/mol:	-0.34
Dipole, Da:	6.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.127881
Charge, e:	0

Chem-info

IUPAC name:

2-(benzylsulfanylmethyl)-5-(4-methylphenyl)-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CC=C1C#N)CC2=NC(=O)C3=CC(C(=CC3=N2)OC)OC

DOS

IR

Vibrations