3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione

C15H18N2S — CID 12005148

IUPAC3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccc(C2=NC3(CCCCC3)NC2=S)cc1
InChIInChI=1S/C15H18N2S/c1-11-5-7-12(8-6-11)13-14(18)17-15(16-13)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,17,18)
InChIKeyWVINIBXFCGMAFY-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.38
Rot. Bonds1

About 3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione

3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 12005148) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
PubChem CID12005148
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccc(C2=NC3(CCCCC3)NC2=S)cc1
InChIInChI=1S/C15H18N2S/c1-11-5-7-12(8-6-11)13-14(18)17-15(16-13)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,17,18)
InChIKeyWVINIBXFCGMAFY-UHFFFAOYSA-N
XLogP3.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.38
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-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione (CID 12005148) is 3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione is Cc1ccc(C2=NC3(CCCCC3)NC2=S)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is WVINIBXFCGMAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-11-5-7-12(8-6-11)13-14(18)17-15(16-13)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,17,18).
What are the key properties of 3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 258.39 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 12005148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).