Geometry & MOs

Info

ID:	79889
PubChem CID:	49831052
Reduced:	BrN4H9C13 (1)
Stoich.:	AB4C9D13 (1)
Weight, g/mol:	411.107576
ΔH_f, kcal/mol:	96.77
Dipole, Da:	3.08
IP(EA), eV:	-8.99(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-(trifluoromethyl)phenyl]methylamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

Drug info:

PubChemData

Smile

C1=CC2=CN=C(C=C2C=C1Br)NC3=NC=NC=C3

DOS

IR

Vibrations