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

C21H19F2N3OS — CID 2151658

IUPAC(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
SMILESCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1cccc(F)c1
InChIInChI=1S/C21H19F2N3OS/c1-25-11-9-21(10-12-25)24-18(14-5-7-16(22)8-6-14)20(28)26(21)19(27)15-3-2-4-17(23)13-15/h2-8,13H,9-12H2,1H3
InChIKeyAESVVEBGTHASLO-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.66
Rot. Bonds2

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

(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone (PubChem CID 2151658) has the molecular formula C21H19F2N3OS and a molecular weight of 399.47 g/mol. Its IUPAC name is (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
PubChem CID2151658
Molecular FormulaC21H19F2N3OS
Molecular Weight399.47 g/mol
Exact Mass399.12
IUPAC Name(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
SMILESCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1cccc(F)c1
InChIInChI=1S/C21H19F2N3OS/c1-25-11-9-21(10-12-25)24-18(14-5-7-16(22)8-6-14)20(28)26(21)19(27)15-3-2-4-17(23)13-15/h2-8,13H,9-12H2,1H3
InChIKeyAESVVEBGTHASLO-UHFFFAOYSA-N
XLogP3.66
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.66
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-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone (CID 2151658) is (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone is CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
The InChIKey is AESVVEBGTHASLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3OS/c1-25-11-9-21(10-12-25)24-18(14-5-7-16(22)8-6-14)20(28)26(21)19(27)15-3-2-4-17(23)13-15/h2-8,13H,9-12H2,1H3.
What are the key properties of (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone has a molecular weight of 399.47 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone is sourced from PubChem (CID 2151658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).