Geometry & MOs

Info

ID:	80831
PubChem CID:	49846397
Reduced:	OS2N3C20H29 (1)
Stoich.:	AB2C3D20E29 (1)
Weight, g/mol:	428.097683
ΔH_f, kcal/mol:	-22.25
Dipole, Da:	9.87
IP(EA), eV:	-8.47(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methylcarbamothioylsulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCCCCCCSC(=S)N(C)CC1=CC2=C(C=C1)NC(=NC2=O)C

DOS

IR

Vibrations