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

C13H15ClFN3S — CID 171323348

IUPAC3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
SMILESCl.Fc1cccc(C2=NC3(CCNCC3)NC2=S)c1
InChIInChI=1S/C13H14FN3S.ClH/c14-10-3-1-2-9(8-10)11-12(18)17-13(16-11)4-6-15-7-5-13;/h1-3,8,15H,4-7H2,(H,17,18);1H
InChIKeyXIGBDQSVRYBQAY-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.05
Rot. Bonds1

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

3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride (PubChem CID 171323348) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
PubChem CID171323348
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC Name3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
SMILESCl.Fc1cccc(C2=NC3(CCNCC3)NC2=S)c1
InChIInChI=1S/C13H14FN3S.ClH/c14-10-3-1-2-9(8-10)11-12(18)17-13(16-11)4-6-15-7-5-13;/h1-3,8,15H,4-7H2,(H,17,18);1H
InChIKeyXIGBDQSVRYBQAY-UHFFFAOYSA-N
XLogP2.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.05
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

8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
CID 22428574
3-(3,4-dimethylphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
CID 171323345
3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 97032835
3-(3-fluorophenyl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]
CID 97409710
8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029804
4-(3-fluorophenyl)-4-methoxypiperidine
CID 105463022
3-(3-fluorophenyl)-1,5-dihydropyrazol-4-one
CID 174470166
1-[3-(3-fluorophenyl)phenyl]piperazine
CID 82088997
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylphenyl)acetamide
CID 20962366
[4-(3-fluoroanilino)piperidin-4-yl]methanol
CID 61243193
4-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]-4-phenylpiperidine
CID 67691465
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
CID 20962365

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
The IUPAC name of 3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride (CID 171323348) is 3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride.
What is the SMILES notation for 3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
The canonical SMILES for 3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride is Cl.Fc1cccc(C2=NC3(CCNCC3)NC2=S)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
The InChIKey is XIGBDQSVRYBQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S.ClH/c14-10-3-1-2-9(8-10)11-12(18)17-13(16-11)4-6-15-7-5-13;/h1-3,8,15H,4-7H2,(H,17,18);1H.
What are the key properties of 3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride?
3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride is sourced from PubChem (CID 171323348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).