Geometry & MOs

Info

ID:	49995
PubChem CID:	11538634
Reduced:	OSN4H22C23 (1)
Stoich.:	ABC4D22E23 (1)
Weight, g/mol:	402.220181
ΔH_f, kcal/mol:	103.33
Dipole, Da:	5.54
IP(EA), eV:	-8.47(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propoxy]-1,3,4-thiadiazole

Drug info:

PubChemData

Smile

CC(C)(C)NC1=C(N=C2N1C=CC=C2)C3=CC=C(S3)C#CC4=CC=CC(=N4)CO

DOS

IR

Vibrations