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

C22H22FN3OS — CID 2151664

IUPAC[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1C(=S)C(c2ccc(F)cc2)=NC12CCN(C)CC2
InChIInChI=1S/C22H22FN3OS/c1-15-5-3-4-6-18(15)20(27)26-21(28)19(16-7-9-17(23)10-8-16)24-22(26)11-13-25(2)14-12-22/h3-10H,11-14H2,1-2H3
InChIKeyZJJIDSWMFONEBS-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.83
Rot. Bonds2

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

[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone (PubChem CID 2151664) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone
PubChem CID2151664
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1C(=S)C(c2ccc(F)cc2)=NC12CCN(C)CC2
InChIInChI=1S/C22H22FN3OS/c1-15-5-3-4-6-18(15)20(27)26-21(28)19(16-7-9-17(23)10-8-16)24-22(26)11-13-25(2)14-12-22/h3-10H,11-14H2,1-2H3
InChIKeyZJJIDSWMFONEBS-UHFFFAOYSA-N
XLogP3.83
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.83
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 [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone?
The IUPAC name of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone (CID 2151664) is [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1C(=S)C(c2ccc(F)cc2)=NC12CCN(C)CC2.
What is the InChIKey of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone?
The InChIKey is ZJJIDSWMFONEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-15-5-3-4-6-18(15)20(27)26-21(28)19(16-7-9-17(23)10-8-16)24-22(26)11-13-25(2)14-12-22/h3-10H,11-14H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone?
[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone has a molecular weight of 395.50 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 2151664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).