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

C15H20ClN3S — CID 171323345

IUPAC3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
SMILESCc1ccc(C2=NC3(CCNCC3)NC2=S)cc1C.Cl
InChIInChI=1S/C15H19N3S.ClH/c1-10-3-4-12(9-11(10)2)13-14(19)18-15(17-13)5-7-16-8-6-15;/h3-4,9,16H,5-8H2,1-2H3,(H,18,19);1H
InChIKeyGQFXLLZSSKKVSU-UHFFFAOYSA-N
MW309.87 g/mol
LogP2.52
Rot. Bonds1

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

3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride (PubChem CID 171323345) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
PubChem CID171323345
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
SMILESCc1ccc(C2=NC3(CCNCC3)NC2=S)cc1C.Cl
InChIInChI=1S/C15H19N3S.ClH/c1-10-3-4-12(9-11(10)2)13-14(19)18-15(17-13)5-7-16-8-6-15;/h3-4,9,16H,5-8H2,1-2H3,(H,18,19);1H
InChIKeyGQFXLLZSSKKVSU-UHFFFAOYSA-N
XLogP2.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 52.52
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-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
The IUPAC name of 3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride (CID 171323345) is 3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride is Cc1ccc(C2=NC3(CCNCC3)NC2=S)cc1C.Cl.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
The InChIKey is GQFXLLZSSKKVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S.ClH/c1-10-3-4-12(9-11(10)2)13-14(19)18-15(17-13)5-7-16-8-6-15;/h3-4,9,16H,5-8H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride has a molecular weight of 309.87 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride is sourced from PubChem (CID 171323345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).