Geometry & MOs

Info

ID:	31076
PubChem CID:	854392
Reduced:	N3H17C21 (1)
Stoich.:	A3B17C21 (1)
Weight, g/mol:	232.067034
ΔH_f, kcal/mol:	111.17
Dipole, Da:	6.05
IP(EA), eV:	-8.24(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N,5-dimethyl-3-phenyl-1,2-oxazole-4-carbothioamide

Drug info:

PubChemData

Smile

CCN1C=C([C@@H](C2=CC=CC=C21)C#N)C3=NC4=CC=CC=C4C=C3

DOS

IR

Vibrations