Geometry & MOs

Info

ID:	210073
PubChem CID:	80758078
Reduced:	ClN3O4C10H12 (1)
Stoich.:	AB3C4D10E12 (1)
Weight, g/mol:	288.08116
ΔH_f, kcal/mol:	-122.47
Dipole, Da:	5.55
IP(EA), eV:	-9.43(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-chloro-2-methoxypyrimidin-4-yl)-propan-2-ylamino]propanethioamide

Drug info:

PubChemData

Smile

COC1=NC=C(C(=N1)N2CCOC(C2)C(=O)O)Cl

DOS

IR

Vibrations