Geometry & MOs

Info

ID:	172984
PubChem CID:	75578890
Reduced:	FSN3O4H20C27 (1)
Stoich.:	ABC3D4E20F27 (1)
Weight, g/mol:	769.189074
ΔH_f, kcal/mol:	-27.03
Dipole, Da:	5.8
IP(EA), eV:	-8.99(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]propylamino]-pyrrolidin-1-ylmethylidene]amino]propan-2-yl]thiourea

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

C1C2C(C3(CC4=CC=CC=C4C3=O)C5(N2CS1)C6=C(C=CC(=C6)[N+](=O)[O-])NC5=O)C7=CC=C(C=C7)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

C1C2C(C3(CC4=CC=CC=C4C3=O)C5(N2CS1)C6=C(C=CC(=C6)[N+](=O)[O-])NC5=O)C7=CC=C(C=C7)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):