Geometry & MOs

Info

ID:	54256
PubChem CID:	16957235
Reduced:	ClOSN3C19H20 (1)
Stoich.:	ABCD3E19F20 (1)
Weight, g/mol:	362.085577
ΔH_f, kcal/mol:	40.54
Dipole, Da:	4.15
IP(EA), eV:	-8.65(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[5-(3-chloro-4-methylphenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=CC=C(O2)C(=S)N3CCN(CC3)CCC#N)Cl

DOS

IR

Vibrations