Geometry & MOs

Info

ID:	54257
PubChem CID:	16957236
Reduced:	ClSN2O2C18H19 (1)
Stoich.:	ABC2D2E18F19 (1)
Weight, g/mol:	441.09139
ΔH_f, kcal/mol:	-35.21
Dipole, Da:	2.13
IP(EA), eV:	-8.63(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(3-chloro-4-methylphenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=CC=C(O2)C(=S)N3CCN(CC3)C(=O)C)Cl

DOS

IR

Vibrations