Geometry & MOs

Info

ID:	54670
PubChem CID:	17389076
Reduced:	SN4O4C12H12 (1)
Stoich.:	AB4C4D12E12 (1)
Weight, g/mol:	388.120526
ΔH_f, kcal/mol:	-12.55
Dipole, Da:	7.57
IP(EA), eV:	-9.42(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-nitro-4-propoxyphenyl)methyl]-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea

Drug info:

PubChemData

Smile

CC1=NC(=NN1)SC(=O)CC2=CC(=C(C=C2)OC)[N+](=O)[O-]

DOS

IR

Vibrations