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

C26H30FN3OS — CID 2151742

IUPAC(4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
SMILESCCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H30FN3OS/c1-5-29-16-14-26(15-17-29)28-22(18-8-12-21(27)13-9-18)24(32)30(26)23(31)19-6-10-20(11-7-19)25(2,3)4/h6-13H,5,14-17H2,1-4H3
InChIKeyXELUVYXYXVQHRO-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.21
Rot. Bonds3

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

(4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone (PubChem CID 2151742) has the molecular formula C26H30FN3OS and a molecular weight of 451.61 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
PubChem CID2151742
Molecular FormulaC26H30FN3OS
Molecular Weight451.61 g/mol
Exact Mass451.21
IUPAC Name(4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
SMILESCCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H30FN3OS/c1-5-29-16-14-26(15-17-29)28-22(18-8-12-21(27)13-9-18)24(32)30(26)23(31)19-6-10-20(11-7-19)25(2,3)4/h6-13H,5,14-17H2,1-4H3
InChIKeyXELUVYXYXVQHRO-UHFFFAOYSA-N
XLogP5.21
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.21
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 (4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone (CID 2151742) is (4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone is CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
The InChIKey is XELUVYXYXVQHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3OS/c1-5-29-16-14-26(15-17-29)28-22(18-8-12-21(27)13-9-18)24(32)30(26)23(31)19-6-10-20(11-7-19)25(2,3)4/h6-13H,5,14-17H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
(4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone has a molecular weight of 451.61 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone is sourced from PubChem (CID 2151742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).