Geometry & MOs

Info

ID:

317985

PubChem CID:

126648207

Reduced:

O6N9H65C125 (1)

Stoich.:

A6B9C65D125 (1)

Weight, g/mol:

299.029539

ΔHf, kcal/mol:

484.91

Dipole, Da:

2.2

IP(EA), eV:

 -8.24(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(5-chloropyridin-2-yl)-1-[2-(3-fluorofuran-2-yl)ethyl]thiourea

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=C5C(=CC(=CC5=NC=C4)N6C7=CC=CC=C7C8=C6C=C9C1=C(C=C(C=C1)C1=CC2=C(C=C1)N(C1=C2C=C2C(=C1)C1=CC=CC=C1O2)C1=NC2=C(C=CC=C2N2C4=CC=CC=C4C4=C2C=C2C5=CC=CC=C5OC2=C4)N=C1N1C2=CC=CC=C2C2=C1C=C1C4=CC=CC=C4OC1=C2)OC9=C8)N1C2=CC=CC=C2C2=C1C=C1C4=CC=CC=C4OC1=C2)C=C1C2=CC=CC=C2OC1=C3

DOS

IR

Vibrations