Geometry & MOs

Info

ID:	139489
PubChem CID:	52540819
Reduced:	S2N7C19H25 (1)
Stoich.:	A2B7C19D25 (1)
Weight, g/mol:	461.135546
ΔH_f, kcal/mol:	90.59
Dipole, Da:	9.25
IP(EA), eV:	-8.69(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=NC(=NC(=C23)N)CSC4=NN=NN4C5CCCCC5

DOS

IR

Vibrations