Geometry & MOs

Info

ID:	164683
PubChem CID:	74437336
Reduced:	F2N9C23H23 (1)
Stoich.:	A2B9C23D23 (1)
Weight, g/mol:	586.08369
ΔH_f, kcal/mol:	72.47
Dipole, Da:	8.75
IP(EA), eV:	-8.61(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(6-oxocyclohexa-2,4-dien-1-ylidene)-N-[2-[2-[2-[[2-(6-oxocyclohexa-2,4-dien-1-ylidene)-3H-1,3-thiazole-4-carbothioyl]amino]ethoxy]ethoxy]ethyl]-3H-1,3-thiazole-4-carbothioamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(C(=C(C=C1)N2C(=NN=N2)C3=C(N=CC(=C3)C4=CN(N=C4)C5CC6CNCC6C5)N)F)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(C(=C(C=C1)N2C(=NN=N2)C3=C(N=CC(=C3)C4=CN(N=C4)C5CC6CNCC6C5)N)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):