Geometry & MOs

Info

ID:	354493
PubChem CID:	127287042
Reduced:	OSN3C12H19 (1)
Stoich.:	ABC3D12E19 (1)
Weight, g/mol:	257.119798
ΔH_f, kcal/mol:	-37.75
Dipole, Da:	2.71
IP(EA), eV:	-8.82(0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-oxo-N-(thian-4-yl)-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCC1C#N)C(=O)NC2CCSCC2

DOS

IR

Vibrations