3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione

C13H13FN2S — CID 22428577

IUPAC3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione
SMILESFc1cccc(C2=NC3(CCCC3)NC2=S)c1
InChIInChI=1S/C13H13FN2S/c14-10-5-3-4-9(8-10)11-12(17)16-13(15-11)6-1-2-7-13/h3-5,8H,1-2,6-7H2,(H,16,17)
InChIKeyJQRMPJAVHYNPCT-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.82
Rot. Bonds1

About 3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione

3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione (PubChem CID 22428577) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione
PubChem CID22428577
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione
SMILESFc1cccc(C2=NC3(CCCC3)NC2=S)c1
InChIInChI=1S/C13H13FN2S/c14-10-5-3-4-9(8-10)11-12(17)16-13(15-11)6-1-2-7-13/h3-5,8H,1-2,6-7H2,(H,16,17)
InChIKeyJQRMPJAVHYNPCT-UHFFFAOYSA-N
XLogP2.82
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione?
The IUPAC name of 3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione (CID 22428577) is 3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione.
What is the SMILES notation for 3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione?
The canonical SMILES for 3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione is Fc1cccc(C2=NC3(CCCC3)NC2=S)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione?
The InChIKey is JQRMPJAVHYNPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c14-10-5-3-4-9(8-10)11-12(17)16-13(15-11)6-1-2-7-13/h3-5,8H,1-2,6-7H2,(H,16,17).
What are the key properties of 3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione?
3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione has a molecular weight of 248.33 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione is sourced from PubChem (CID 22428577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).