Geometry & MOs

Info

ID:	132743
PubChem CID:	51411836
Reduced:	S2N3O3C18H26 (1)
Stoich.:	A2B3C3D18E26 (1)
Weight, g/mol:	418.086639
ΔH_f, kcal/mol:	-76.37
Dipole, Da:	6.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817165
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-2-(anilinocarbamoyl)-3-[(4-chlorophenyl)carbamothioylamino]prop-2-enoate

Drug info:

PubChemData

Smile

CCC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC=C(C=C3)[NH+](CC)CC

DOS

IR

Vibrations