Geometry & MOs

Info

ID:	160351
PubChem CID:	57309699
Reduced:	BrClN2O3H10C16 (1)
Stoich.:	ABC2D3E10F16 (1)
Weight, g/mol:	379.07178
ΔH_f, kcal/mol:	13.71
Dipole, Da:	5.94
IP(EA), eV:	-9.32(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]methanethiol

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1C(=CC3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)N2)Br

DOS

IR

Vibrations