8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione

C18H23FN2S — CID 22428574

IUPAC8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=S)N2
InChIInChI=1S/C18H23FN2S/c1-17(2,3)13-7-9-18(10-8-13)20-15(16(22)21-18)12-5-4-6-14(19)11-12/h4-6,11,13H,7-10H2,1-3H3,(H,21,22)
InChIKeyMXXMDNBENQEMML-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.48
Rot. Bonds1

About 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione

8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 22428574) has the molecular formula C18H23FN2S and a molecular weight of 318.46 g/mol. Its IUPAC name is 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
PubChem CID22428574
Molecular FormulaC18H23FN2S
Molecular Weight318.46 g/mol
Exact Mass318.16
IUPAC Name8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=S)N2
InChIInChI=1S/C18H23FN2S/c1-17(2,3)13-7-9-18(10-8-13)20-15(16(22)21-18)12-5-4-6-14(19)11-12/h4-6,11,13H,7-10H2,1-3H3,(H,21,22)
InChIKeyMXXMDNBENQEMML-UHFFFAOYSA-N
XLogP4.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.48
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 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione (CID 22428574) is 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=S)N2.
What is the InChIKey of 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is MXXMDNBENQEMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2S/c1-17(2,3)13-7-9-18(10-8-13)20-15(16(22)21-18)12-5-4-6-14(19)11-12/h4-6,11,13H,7-10H2,1-3H3,(H,21,22).
What are the key properties of 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 318.46 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 22428574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).