Geometry & MOs

Info

ID:	228180
PubChem CID:	87563606
Reduced:	O4N5F6H23C30 (1)
Stoich.:	A4B5C6D23E30 (1)
Weight, g/mol:	349.065176
ΔH_f, kcal/mol:	-274.1
Dipole, Da:	8.72
IP(EA), eV:	-9.76(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-carbamoylphenyl)carbamothioyl]-2-methylbenzamide;hydrochloride

Drug info:

PubChemData

Smile

C1CCN([C@](C1)(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)NC(=O)C4=NC=NC5=CC=CC=C54

DOS

IR

Vibrations