[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone

C22H20BrFN2OS — CID 22428907

IUPAC[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone
SMILESCC1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=S)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20BrFN2OS/c1-14-10-12-22(13-11-14)25-19(15-2-6-17(23)7-3-15)21(28)26(22)20(27)16-4-8-18(24)9-5-16/h2-9,14H,10-13H2,1H3
InChIKeyDYAQDGBEBHUSKZ-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.77
Rot. Bonds2

About [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone

[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone (PubChem CID 22428907) has the molecular formula C22H20BrFN2OS and a molecular weight of 459.38 g/mol. Its IUPAC name is [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone
PubChem CID22428907
Molecular FormulaC22H20BrFN2OS
Molecular Weight459.38 g/mol
Exact Mass458.05
IUPAC Name[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone
SMILESCC1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=S)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20BrFN2OS/c1-14-10-12-22(13-11-14)25-19(15-2-6-17(23)7-3-15)21(28)26(22)20(27)16-4-8-18(24)9-5-16/h2-9,14H,10-13H2,1H3
InChIKeyDYAQDGBEBHUSKZ-UHFFFAOYSA-N
XLogP5.77
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.77
H-Bond Donors ≤ 50
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 [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone (CID 22428907) is [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone is CC1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=S)N2C(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is DYAQDGBEBHUSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2OS/c1-14-10-12-22(13-11-14)25-19(15-2-6-17(23)7-3-15)21(28)26(22)20(27)16-4-8-18(24)9-5-16/h2-9,14H,10-13H2,1H3.
What are the key properties of [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone?
[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 459.38 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 22428907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).