8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione

C18H23FN2S — CID 22428574

IUPAC8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=S)N2
InChIInChI=1S/C18H23FN2S/c1-17(2,3)13-7-9-18(10-8-13)20-15(16(22)21-18)12-5-4-6-14(19)11-12/h4-6,11,13H,7-10H2,1-3H3,(H,21,22)
InChIKeyMXXMDNBENQEMML-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.48
Rot. Bonds1

About 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione

8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 22428574) has the molecular formula C18H23FN2S and a molecular weight of 318.46 g/mol. Its IUPAC name is 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
PubChem CID22428574
Molecular FormulaC18H23FN2S
Molecular Weight318.46 g/mol
Exact Mass318.16
IUPAC Name8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=S)N2
InChIInChI=1S/C18H23FN2S/c1-17(2,3)13-7-9-18(10-8-13)20-15(16(22)21-18)12-5-4-6-14(19)11-12/h4-6,11,13H,7-10H2,1-3H3,(H,21,22)
InChIKeyMXXMDNBENQEMML-UHFFFAOYSA-N
XLogP4.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione;hydrochloride
CID 171323348
8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029804
4-tert-butyl-1-[(3-fluorophenyl)methyl]cycloheptan-1-amine
CID 65089483
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methylphenyl)acetamide
CID 20962366
2-[(8-tert-butyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428664
2-[3-(3-fluorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(4-methoxyphenyl)acetamide
CID 20962365
8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 123756244
4-tert-butyl-1-(2,5-difluorophenyl)cycloheptan-1-ol
CID 65094671
1-tert-butyl-3-(3-fluorophenyl)benzene
CID 59066475
3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione
CID 106515408
4-tert-butyl-1-(3,5-difluorophenyl)cyclohexan-1-amine
CID 63407310
3-(3-fluorophenyl)-1,5-dihydropyrazol-4-one
CID 174470166

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione (CID 22428574) is 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(F)c1)C(=S)N2.
What is the InChIKey of 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is MXXMDNBENQEMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2S/c1-17(2,3)13-7-9-18(10-8-13)20-15(16(22)21-18)12-5-4-6-14(19)11-12/h4-6,11,13H,7-10H2,1-3H3,(H,21,22).
What are the key properties of 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione?
8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 318.46 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-(3-fluorophenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 22428574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).