Geometry & MOs

Info

ID:	31971
PubChem CID:	3726099
Reduced:	BrNO2H18C23 (1)
Stoich.:	ABC2D18E23 (1)
Weight, g/mol:	316.080097
ΔH_f, kcal/mol:	45.83
Dipole, Da:	2.92
IP(EA), eV:	-8.69(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)C=C(C#N)C2=CC=CC=C2)Br)OCC3=CC=CC=C3

DOS

IR

Vibrations