Geometry & MOs

Info

ID:	40710
PubChem CID:	8144565
Reduced:	ClOSN4C20H21 (1)
Stoich.:	ABCD4E20F21 (1)
Weight, g/mol:	418.158923
ΔH_f, kcal/mol:	56.23
Dipole, Da:	2.67
IP(EA), eV:	-8.42(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

cyclopropyl-[(4-methoxyphenyl)methyl]-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1COCCN1CN2C(=S)N(C(=N2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4

DOS

IR

Vibrations