4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

C28H24F3N5S — CID 134374755

IUPAC4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)/C(=N/CNc3ccccc3)C23CCC3)cc1
InChIInChI=1S/C28H24F3N5S/c1-19-8-11-22(12-9-19)36-26(37)35(23-13-10-20(17-32)24(16-23)28(29,30)31)25(27(36)14-5-15-27)34-18-33-21-6-3-2-4-7-21/h2-4,6-13,16,33H,5,14-15,18H2,1H3/b34-25+
InChIKeyKKPQIOUAEXJKMF-YQCHCMBFSA-N
MW519.60 g/mol
LogP6.89
Rot. Bonds5

About 4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 134374755) has the molecular formula C28H24F3N5S and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID134374755
Molecular FormulaC28H24F3N5S
Molecular Weight519.60 g/mol
Exact Mass519.17
IUPAC Name4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)/C(=N/CNc3ccccc3)C23CCC3)cc1
InChIInChI=1S/C28H24F3N5S/c1-19-8-11-22(12-9-19)36-26(37)35(23-13-10-20(17-32)24(16-23)28(29,30)31)25(27(36)14-5-15-27)34-18-33-21-6-3-2-4-7-21/h2-4,6-13,16,33H,5,14-15,18H2,1H3/b34-25+
InChIKeyKKPQIOUAEXJKMF-YQCHCMBFSA-N
XLogP6.89
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea
CID 15952885
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
(3Z)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]thiourea
CID 46889442
1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea
CID 73204931
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-propan-2-ylbenzamide
CID 86280583
4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 162554378
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-deuterio-N-methylbenzamide
CID 71604205
CID 88850040
CID 88850040
4-[1-[4-(3-cyanopropyl)phenyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 25267778

Frequently Asked Questions

What is the IUPAC name of 4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 134374755) is 4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)/C(=N/CNc3ccccc3)C23CCC3)cc1.
What is the InChIKey of 4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KKPQIOUAEXJKMF-YQCHCMBFSA-N. The full InChI is InChI=1S/C28H24F3N5S/c1-19-8-11-22(12-9-19)36-26(37)35(23-13-10-20(17-32)24(16-23)28(29,30)31)25(27(36)14-5-15-27)34-18-33-21-6-3-2-4-7-21/h2-4,6-13,16,33H,5,14-15,18H2,1H3/b34-25+.
What are the key properties of 4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 519.60 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134374755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).