Geometry & MOs

Info

ID:	195816
PubChem CID:	78734626
Reduced:	SO4N5C19H19 (1)
Stoich.:	AB4C5D19E19 (1)
Weight, g/mol:	352.135782
ΔH_f, kcal/mol:	25.11
Dipole, Da:	7.38
IP(EA), eV:	-8.93(-2.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-1-ethyl-1-[(4-oxo-4aH-quinazolin-2-yl)methyl]thiourea

Drug info:

PubChemData

Smile

COCCN(CC1=NC(=O)C2C=CC=CC2=N1)C(=S)NC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations