Geometry & MOs

Info

ID:	40577
PubChem CID:	8144365
Reduced:	ClSO2N4C18H23 (1)
Stoich.:	ABC2D4E18F23 (1)
Weight, g/mol:	413.201122
ΔH_f, kcal/mol:	-26.36
Dipole, Da:	2.31
IP(EA), eV:	-8.43(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-(tert-butylamino)-2-oxoethyl]-methyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]azanium

Drug info:

PubChemData

Smile

C1C[C@H](OC1)CN2C(=NN(C2=S)CN3CCOCC3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations