Geometry & MOs

Info

ID:	227091
PubChem CID:	87560160
Reduced:	F2S2N8O10C45H50 (1)
Stoich.:	A2B2C8D10E45F50 (1)
Weight, g/mol:	292.990439
ΔH_f, kcal/mol:	-344.3
Dipole, Da:	8.2
IP(EA), eV:	-8.94(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea

Drug info:

Smile

CC1=C(C=C(C=C1)F)N2C(=CC(=N2)CNC)S(=O)(=O)C3=CN=C(C=C3)C.CC1=C(C=C(C=C1)F)N2C(=CC(=N2)C(C(C)(C)C)OC(=O)NC)S(=O)(=O)C3=CN=C(C=C3)C.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations