Geometry & MOs

Info

ID:	67811
PubChem CID:	46507218
Reduced:	S2N3O3H19C20 (1)
Stoich.:	A2B3C3D19E20 (1)
Weight, g/mol:	355.044919
ΔH_f, kcal/mol:	-41.03
Dipole, Da:	5.1
IP(EA), eV:	-8.2(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(4-methoxyphenyl)methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)CN2C(=O)C3=C(C4=C(S3)N=CC=C4)NC2=S)OCC

DOS

IR

Vibrations