Geometry & MOs

Info

ID:	85589
PubChem CID:	49877364
Reduced:	ClSN3C16H17 (1)
Stoich.:	ABC3D16E17 (1)
Weight, g/mol:	308.062436
ΔH_f, kcal/mol:	86.46
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750023
Charge, e:	-1

Chem-info

IUPAC name:

6-ethyl-N-(furan-2-ylmethyl)-2-methylthieno[2,3-d]pyrimidin-4-amine;chloride

Drug info:

PubChemData

Smile

CCC1=CC2=C(N=C(N=C2S1)C)NCC3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations