Geometry & MOs

Info

ID:	134573
PubChem CID:	51714552
Reduced:	N3O6C25H25 (1)
Stoich.:	A3B6C25D25 (1)
Weight, g/mol:	326.081302
ΔH_f, kcal/mol:	-136.75
Dipole, Da:	5.02
IP(EA), eV:	-9.06(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=N\NC(=O)C2=CC3=CC=CC=C3C=C2O)OCC(=O)N4CCOCC4

DOS

IR

Vibrations