Geometry & MOs

Info

ID:	429648
PubChem CID:	135169697
Reduced:	F3N4H11C14 (1)
Stoich.:	A3B4C11D14 (1)
Weight, g/mol:	456.078967
ΔH_f, kcal/mol:	-47.21
Dipole, Da:	3.93
IP(EA), eV:	-8.94(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-chloro-4-[(2-chloropyrimidin-4-yl)methoxy]-2-methoxyphenyl]-3-[(1S,2S)-2-hydroxycyclohexyl]thiourea

Drug info:

PubChemData

Smile

C=C/C(=C/N)/C(=NC1=C2C(=NC=C1)C=CC=N2)C(F)(F)F

DOS

IR

Vibrations