Geometry & MOs

Info

ID:	173541
PubChem CID:	75650687
Reduced:	N2O2S2C14H17 (1)
Stoich.:	A2B2C2D14E17 (1)
Weight, g/mol:	414.148752
ΔH_f, kcal/mol:	-18.93
Dipole, Da:	5.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.082083
Charge, e:	-1

Chem-info

IUPAC name:

5-[(4-methoxyphenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-olate

Drug info:

PubChemData

Smile

CC1=NC(=S)NC(C1=C([O-])OCC(C)C)C2=CC=CS2

DOS

IR

Vibrations