Geometry & MOs

Info

ID:	67387
PubChem CID:	46506390
Reduced:	SN3O4C21H23 (1)
Stoich.:	AB3C4D21E23 (1)
Weight, g/mol:	400.145678
ΔH_f, kcal/mol:	-105.13
Dipole, Da:	3.52
IP(EA), eV:	-8.76(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[[benzyl(propan-2-yl)carbamothioyl]amino]benzene-1,4-dicarboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCCCC2C3=CN=CC=C3

DOS

IR

Vibrations