Geometry & MOs

Info

ID:	13997
PubChem CID:	401367
Reduced:	SCl2O2N4H20C27 (1)
Stoich.:	AB2C2D4E20F27 (1)
Weight, g/mol:	534.068403
ΔH_f, kcal/mol:	52.05
Dipole, Da:	5.42
IP(EA), eV:	-9.18(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[(4-chlorobenzoyl)-(pyridin-3-ylmethyl)carbamothioyl]-N-(pyridin-3-ylmethyl)benzamide

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)CN(C(=O)C2=CC=C(C=C2)Cl)C(=S)N(CC3=CN=CC=C3)C(=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations