Geometry & MOs

Info

ID:	54255
PubChem CID:	16957223
Reduced:	FOSCl2N2H17C21 (1)
Stoich.:	ABCD2E2F17G21 (1)
Weight, g/mol:	373.101561
ΔH_f, kcal/mol:	1.99
Dipole, Da:	3.16
IP(EA), eV:	-8.7(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=C(C=C2)F)C(=S)C3=CC=C(O3)C4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations