3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile

C22H15F3N4OS — CID 87606533

IUPAC3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=S)N(c3cccc(C#N)c3C(F)(F)F)C(=O)C23CCCC3)cc1
InChIInChI=1S/C22H15F3N4OS/c23-22(24,25)18-15(13-27)4-3-5-17(18)28-19(30)21(10-1-2-11-21)29(20(28)31)16-8-6-14(12-26)7-9-16/h3-9H,1-2,10-11H2
InChIKeyKZCOCLWBKJWKGF-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.90
Rot. Bonds2

About 3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile

3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 87606533) has the molecular formula C22H15F3N4OS and a molecular weight of 440.45 g/mol. Its IUPAC name is 3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID87606533
Molecular FormulaC22H15F3N4OS
Molecular Weight440.45 g/mol
Exact Mass440.09
IUPAC Name3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=S)N(c3cccc(C#N)c3C(F)(F)F)C(=O)C23CCCC3)cc1
InChIInChI=1S/C22H15F3N4OS/c23-22(24,25)18-15(13-27)4-3-5-17(18)28-19(30)21(10-1-2-11-21)29(20(28)31)16-8-6-14(12-26)7-9-16/h3-9H,1-2,10-11H2
InChIKeyKZCOCLWBKJWKGF-UHFFFAOYSA-N
XLogP4.90
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile (CID 87606533) is 3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=S)N(c3cccc(C#N)c3C(F)(F)F)C(=O)C23CCCC3)cc1.
What is the InChIKey of 3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KZCOCLWBKJWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4OS/c23-22(24,25)18-15(13-27)4-3-5-17(18)28-19(30)21(10-1-2-11-21)29(20(28)31)16-8-6-14(12-26)7-9-16/h3-9H,1-2,10-11H2.
What are the key properties of 3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 440.45 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87606533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).