Geometry & MOs

Info

ID:	67776
PubChem CID:	46507147
Reduced:	OSN3H11C13 (1)
Stoich.:	ABC3D11E13 (1)
Weight, g/mol:	280.045253
ΔH_f, kcal/mol:	19.37
Dipole, Da:	5.4
IP(EA), eV:	-8.76(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(2-methylpropyl)-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one

Drug info:

PubChemData

Smile

CN1C(=O)C2=C(C(=CN2)C3=CC=CC=C3)NC1=S

DOS

IR

Vibrations