3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione

C14H17N3S — CID 22424031

IUPAC3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccc(C2=NC3(CCNCC3)NC2=S)cc1
InChIInChI=1S/C14H17N3S/c1-10-2-4-11(5-3-10)12-13(18)17-14(16-12)6-8-15-9-7-14/h2-5,15H,6-9H2,1H3,(H,17,18)
InChIKeyCYZUOGBZWMPFHM-UHFFFAOYSA-N
MW259.38 g/mol
LogP1.79
Rot. Bonds1

About 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione

3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 22424031) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
PubChem CID22424031
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccc(C2=NC3(CCNCC3)NC2=S)cc1
InChIInChI=1S/C14H17N3S/c1-10-2-4-11(5-3-10)12-13(18)17-14(16-12)6-8-15-9-7-14/h2-5,15H,6-9H2,1H3,(H,17,18)
InChIKeyCYZUOGBZWMPFHM-UHFFFAOYSA-N
XLogP1.79
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 2151521
3-Phenyl-1,4-diazaspiro[4.6]undec-3-ene-2-thione
CID 16188812
2-isobutyl-2-methyl-5-phenyl-2,3-dihydro-4H-imidazole-4-thione
CID 6621596
3-Phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione
CID 12005139
3-(4-Methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
CID 12005148
2,2-diethyl-5-phenyl-2,3-dihydro-4H-imidazole-4-thione
CID 16188074
3-(4-Methylphenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione
CID 16188813
8-Ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 2151523
3-Phenyl-1,4-diazaspiro[4.4]non-3-ene-2-thione
CID 6621526
3-(4-Methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
CID 12005149
8-Ethyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 22424120
Tert-butyl 2-(4-methylphenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 6621336

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione (CID 22424031) is 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione is Cc1ccc(C2=NC3(CCNCC3)NC2=S)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is CYZUOGBZWMPFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-2-4-11(5-3-10)12-13(18)17-14(16-12)6-8-15-9-7-14/h2-5,15H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione?
3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 259.38 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 22424031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).