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

C25H28FN3OS — CID 2151650

IUPAC(4-tert-butylphenyl)-[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)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H28FN3OS/c1-24(2,3)19-9-5-18(6-10-19)22(30)29-23(31)21(17-7-11-20(26)12-8-17)27-25(29)13-15-28(4)16-14-25/h5-12H,13-16H2,1-4H3
InChIKeyNQRAENRXDKBACU-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.82
Rot. Bonds2

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

(4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone (PubChem CID 2151650) has the molecular formula C25H28FN3OS and a molecular weight of 437.58 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
PubChem CID2151650
Molecular FormulaC25H28FN3OS
Molecular Weight437.58 g/mol
Exact Mass437.19
IUPAC Name(4-tert-butylphenyl)-[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)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H28FN3OS/c1-24(2,3)19-9-5-18(6-10-19)22(30)29-23(31)21(17-7-11-20(26)12-8-17)27-25(29)13-15-28(4)16-14-25/h5-12H,13-16H2,1-4H3
InChIKeyNQRAENRXDKBACU-UHFFFAOYSA-N
XLogP4.82
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.82
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)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone (CID 2151650) is (4-tert-butylphenyl)-[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 (4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[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)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
The InChIKey is NQRAENRXDKBACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3OS/c1-24(2,3)19-9-5-18(6-10-19)22(30)29-23(31)21(17-7-11-20(26)12-8-17)27-25(29)13-15-28(4)16-14-25/h5-12H,13-16H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone?
(4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone has a molecular weight of 437.58 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone is sourced from PubChem (CID 2151650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).