Geometry & MOs

Info

ID:

171022

PubChem CID:

75312728

Reduced:

ClSF2N3O3C26H31 (1)

Stoich.:

ABC2D3E3F26G31 (1)

Weight, g/mol:

409.019585

ΔHf, kcal/mol:

-175.85

Dipole, Da:

1.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.787402

Charge, e:

 -1

Chem-info

IUPAC name:

(4-oxo-4aH-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidothioate;chloride

Drug info:

PubChemData

Smile

CC(C)N(CCN1C(=O)C(=CC2=CC=C(C=C2)OC(F)F)SC1=NC3=CC=C(C=C3)OC)C(C)C.[Cl-]

DOS

IR

Vibrations