Geometry & MOs

Info

ID:	175386
PubChem CID:	75896573
Reduced:	O2S2N4C22H37 (1)
Stoich.:	A2B2C4D22E37 (1)
Weight, g/mol:	452.227969
ΔH_f, kcal/mol:	-96.85
Dipole, Da:	4.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.865026
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(diethylamino)ethyl]-2-[(5,6-dimethyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methylpropyl)propanamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CCN(CC(C)C)C(=O)C(C)SCC1=NC(=O)C2C(=C(SC2=N1)C)C

DOS

IR

Vibrations