[2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone

C22H20ClFN2OS — CID 50743870

IUPAC[2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C(=S)C(c2ccc(Cl)cc2)=NC12CCCCCC2
InChIInChI=1S/C22H20ClFN2OS/c23-17-9-5-15(6-10-17)19-21(28)26(20(27)16-7-11-18(24)12-8-16)22(25-19)13-3-1-2-4-14-22/h5-12H,1-4,13-14H2
InChIKeyAFWYEAGLTJGDHU-UHFFFAOYSA-N
MW414.93 g/mol
LogP5.80
Rot. Bonds2

About [2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone

[2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone (PubChem CID 50743870) has the molecular formula C22H20ClFN2OS and a molecular weight of 414.93 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone
PubChem CID50743870
Molecular FormulaC22H20ClFN2OS
Molecular Weight414.93 g/mol
Exact Mass414.10
IUPAC Name[2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C(=S)C(c2ccc(Cl)cc2)=NC12CCCCCC2
InChIInChI=1S/C22H20ClFN2OS/c23-17-9-5-15(6-10-17)19-21(28)26(20(27)16-7-11-18(24)12-8-16)22(25-19)13-3-1-2-4-14-22/h5-12H,1-4,13-14H2
InChIKeyAFWYEAGLTJGDHU-UHFFFAOYSA-N
XLogP5.80
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone
CID 22428913
(4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
CID 22428922
[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone
CID 22428907
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone
CID 50743986
(4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone
CID 46247025
(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone
CID 2151657
[4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone
CID 50743933
(3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone
CID 18592510
[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone
CID 2151665
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428621
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428620
4-benzoyl-2-(4-methoxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 22424943

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone (CID 50743870) is [2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1C(=S)C(c2ccc(Cl)cc2)=NC12CCCCCC2.
What is the InChIKey of [2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is AFWYEAGLTJGDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2OS/c23-17-9-5-15(6-10-17)19-21(28)26(20(27)16-7-11-18(24)12-8-16)22(25-19)13-3-1-2-4-14-22/h5-12H,1-4,13-14H2.
What are the key properties of [2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone?
[2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 414.93 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 50743870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).