Geometry & MOs

Info

ID:	85711
PubChem CID:	49878427
Reduced:	BrSF2N3O4C23H24 (1)
Stoich.:	ABC2D3E4F23G24 (1)
Weight, g/mol:	467.191045
ΔH_f, kcal/mol:	-215.69
Dipole, Da:	3.49
IP(EA), eV:	-8.93(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea

Drug info:

PubChemData

Smile

CCC(=O)N1CCC2=C1C(=CC(=C2)Br)S(=O)(=O)N3CCCC(C3)C(=O)NC4=CC(=C(C=C4)F)F

DOS

IR

Vibrations