Geometry & MOs

Info

ID:	194268
PubChem CID:	78506179
Reduced:	SCl2O2N4C11H12 (1)
Stoich.:	AB2C2D4E11F12 (1)
Weight, g/mol:	348.98845
ΔH_f, kcal/mol:	-49.56
Dipole, Da:	3.8
IP(EA), eV:	-9.12(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-bromophenyl)methylsulfanyl]-4-ethyl-6-oxo-5H-pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

C1C(=O)NC(NN1)SCC(=O)NC2=C(C=CC=C2Cl)Cl

DOS

IR

Vibrations