Geometry & MOs

Info

ID:	84435
PubChem CID:	49866432
Reduced:	BrN7C16H20 (1)
Stoich.:	AB7C16D20 (1)
Weight, g/mol:	419.01505
ΔH_f, kcal/mol:	95.86
Dipole, Da:	3.42
IP(EA), eV:	-8.13(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2=C3N=C(C(=C(N3N=C2)N)Br)[C@@H]4CCC[C@@H](C4)N

DOS

IR

Vibrations