Geometry & MOs

Info

ID:	84433
PubChem CID:	49866430
Reduced:	FSN3O5C14H18 (1)
Stoich.:	ABC3D5E14F18 (1)
Weight, g/mol:	409.091926
ΔH_f, kcal/mol:	-204.57
Dipole, Da:	4.47
IP(EA), eV:	-8.93(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC=C1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)F

DOS

IR

Vibrations