Geometry & MOs

Info

ID:

85559

PubChem CID:

49876869

Reduced:

ClNSC28H29 (1)

Stoich.:

ABCD28E29 (1)

Weight, g/mol:

409.019585

ΔHf, kcal/mol:

73.41

Dipole, Da:

3.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.190009

Charge, e:

 -1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=CC(=NC3=C2C4=C(S3)CCCC4)C5=CC=C(C=C5)C(C)(C)C.[Cl-]

DOS

IR

Vibrations