Geometry & MOs

Info

ID:

84428

PubChem CID:

49866412

Reduced:

N4O6C33H36 (1)

Stoich.:

A4B6C33D36 (1)

Weight, g/mol:

355.120192

ΔHf, kcal/mol:

-155.09

Dipole, Da:

10.12

IP(EA), eV:

 -8.64(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(E)-(4-methylphenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

Drug info:

PubChemData

Smile

CCC1=C(C(=NC1=O)/C=C/2\C(=C(/C(=C/C3=C(C(=C(N3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)/N2)CCC(=O)O)C)C

DOS

IR

Vibrations