3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione

C15H17FN2S — CID 22428569

IUPAC3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
SMILESFc1ccc(C2=NC3(CCCCCC3)NC2=S)cc1
InChIInChI=1S/C15H17FN2S/c16-12-7-5-11(6-8-12)13-14(19)18-15(17-13)9-3-1-2-4-10-15/h5-8H,1-4,9-10H2,(H,18,19)
InChIKeyNNSLAAYXLJOKCK-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.60
Rot. Bonds1

About 3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione

3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione (PubChem CID 22428569) has the molecular formula C15H17FN2S and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
PubChem CID22428569
Molecular FormulaC15H17FN2S
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Name3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
SMILESFc1ccc(C2=NC3(CCCCCC3)NC2=S)cc1
InChIInChI=1S/C15H17FN2S/c16-12-7-5-11(6-8-12)13-14(19)18-15(17-13)9-3-1-2-4-10-15/h5-8H,1-4,9-10H2,(H,18,19)
InChIKeyNNSLAAYXLJOKCK-UHFFFAOYSA-N
XLogP3.60
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.60
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-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
The IUPAC name of 3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione (CID 22428569) is 3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
The canonical SMILES for 3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione is Fc1ccc(C2=NC3(CCCCCC3)NC2=S)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
The InChIKey is NNSLAAYXLJOKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S/c16-12-7-5-11(6-8-12)13-14(19)18-15(17-13)9-3-1-2-4-10-15/h5-8H,1-4,9-10H2,(H,18,19).
What are the key properties of 3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione has a molecular weight of 276.38 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione is sourced from PubChem (CID 22428569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).