Geometry & MOs

Info

ID:	212381
PubChem CID:	81060311
Reduced:	ON2C16H20 (1)
Stoich.:	AB2C16D20 (1)
Weight, g/mol:	328.102768
ΔH_f, kcal/mol:	-4.96
Dipole, Da:	5.86
IP(EA), eV:	-9.76(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,6-dimethyl-4-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbothioamide

Drug info:

PubChemData

Smile

CC1CC=CCC1COC2=C(C(=NC(=C2)C)C)C#N

DOS

IR

Vibrations