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

C23H23FN2OS — CID 22428922

IUPAC(4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
SMILESCc1ccc(C2=NC3(CCC(C)CC3)N(C(=O)c3ccc(F)cc3)C2=S)cc1
InChIInChI=1S/C23H23FN2OS/c1-15-3-5-17(6-4-15)20-22(28)26(21(27)18-7-9-19(24)10-8-18)23(25-20)13-11-16(2)12-14-23/h3-10,16H,11-14H2,1-2H3
InChIKeyMEZOVVVLEKXBHV-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.31
Rot. Bonds2

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

(4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone (PubChem CID 22428922) has the molecular formula C23H23FN2OS and a molecular weight of 394.52 g/mol. Its IUPAC name is (4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
PubChem CID22428922
Molecular FormulaC23H23FN2OS
Molecular Weight394.52 g/mol
Exact Mass394.15
IUPAC Name(4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
SMILESCc1ccc(C2=NC3(CCC(C)CC3)N(C(=O)c3ccc(F)cc3)C2=S)cc1
InChIInChI=1S/C23H23FN2OS/c1-15-3-5-17(6-4-15)20-22(28)26(21(27)18-7-9-19(24)10-8-18)23(25-20)13-11-16(2)12-14-23/h3-10,16H,11-14H2,1-2H3
InChIKeyMEZOVVVLEKXBHV-UHFFFAOYSA-N
XLogP5.31
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.31
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 (4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone (CID 22428922) is (4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone is Cc1ccc(C2=NC3(CCC(C)CC3)N(C(=O)c3ccc(F)cc3)C2=S)cc1.
What is the InChIKey of (4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
The InChIKey is MEZOVVVLEKXBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2OS/c1-15-3-5-17(6-4-15)20-22(28)26(21(27)18-7-9-19(24)10-8-18)23(25-20)13-11-16(2)12-14-23/h3-10,16H,11-14H2,1-2H3.
What are the key properties of (4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
(4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone has a molecular weight of 394.52 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[8-methyl-2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone is sourced from PubChem (CID 22428922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).