Geometry & MOs

Info

ID:	192741
PubChem CID:	78307547
Reduced:	S2N3O5C27H27 (1)
Stoich.:	A2B3C5D27E27 (1)
Weight, g/mol:	453.081698
ΔH_f, kcal/mol:	-60.74
Dipole, Da:	1.47
IP(EA), eV:	-8.22(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(furan-2-ylmethyl)-1-[(6-oxo-7H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNC(=S)N(CC2C=C3C=C4C(=CC3=NC2=O)OCO4)CC5=CC=CS5)OC

DOS

IR

Vibrations