Geometry & MOs

Info

ID:	194988
PubChem CID:	78617622
Reduced:	ClN3O3C19H22 (1)
Stoich.:	AB3C3D19E22 (1)
Weight, g/mol:	358.073576
ΔH_f, kcal/mol:	-55.11
Dipole, Da:	7.59
IP(EA), eV:	-8.41(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C=NNC(=O)CNC2=CC=C(C=C2)C)Cl)OC

DOS

IR

Vibrations