3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride

C17H24ClN3S — CID 171323346

IUPAC3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
SMILESCC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=S)cc1.Cl
InChIInChI=1S/C17H23N3S.ClH/c1-16(2,3)13-6-4-12(5-7-13)14-15(21)20-17(19-14)8-10-18-11-9-17;/h4-7,18H,8-11H2,1-3H3,(H,20,21);1H
InChIKeyLJXRPTQFLOHLNQ-UHFFFAOYSA-N
MW337.92 g/mol
LogP3.21
Rot. Bonds1

About 3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride

3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride (PubChem CID 171323346) has the molecular formula C17H24ClN3S and a molecular weight of 337.92 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
PubChem CID171323346
Molecular FormulaC17H24ClN3S
Molecular Weight337.92 g/mol
Exact Mass337.14
IUPAC Name3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
SMILESCC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=S)cc1.Cl
InChIInChI=1S/C17H23N3S.ClH/c1-16(2,3)13-6-4-12(5-7-13)14-15(21)20-17(19-14)8-10-18-11-9-17;/h4-7,18H,8-11H2,1-3H3,(H,20,21);1H
InChIKeyLJXRPTQFLOHLNQ-UHFFFAOYSA-N
XLogP3.21
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.92
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
The IUPAC name of 3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride (CID 171323346) is 3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
The canonical SMILES for 3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride is CC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=S)cc1.Cl.
What is the InChIKey of 3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
The InChIKey is LJXRPTQFLOHLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S.ClH/c1-16(2,3)13-6-4-12(5-7-13)14-15(21)20-17(19-14)8-10-18-11-9-17;/h4-7,18H,8-11H2,1-3H3,(H,20,21);1H.
What are the key properties of 3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride has a molecular weight of 337.92 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride is sourced from PubChem (CID 171323346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).