Geometry & MOs

Info

ID:	67400
PubChem CID:	46506408
Reduced:	SN3O4C23H27 (1)
Stoich.:	AB3C4D23E27 (1)
Weight, g/mol:	402.124943
ΔH_f, kcal/mol:	-113.87
Dipole, Da:	6.29
IP(EA), eV:	-8.66(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2CCN(CC2)C(=S)NC3=C(C=CC(=C3)C(=O)OC)C(=O)OC)C

DOS

IR

Vibrations