2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide

C25H34FN3O2SSi — CID 59517061

IUPAC2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide
SMILESCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)cc2)C(N)=S)c1
InChIInChI=1S/C25H34FN3O2SSi/c1-15(2)33(16(3)4,17(5)6)31-22-13-20(30-7)12-21(23(22)26)24(25(28)32)29-19-10-8-18(14-27)9-11-19/h8-13,15-17,24,29H,1-7H3,(H2,28,32)
InChIKeyCYIORCLJCVGQGI-UHFFFAOYSA-N
MW487.72 g/mol
LogP6.70
Rot. Bonds10

About 2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide

2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide (PubChem CID 59517061) has the molecular formula C25H34FN3O2SSi and a molecular weight of 487.72 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide
PubChem CID59517061
Molecular FormulaC25H34FN3O2SSi
Molecular Weight487.72 g/mol
Exact Mass487.21
IUPAC Name2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide
SMILESCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)cc2)C(N)=S)c1
InChIInChI=1S/C25H34FN3O2SSi/c1-15(2)33(16(3)4,17(5)6)31-22-13-20(30-7)12-21(23(22)26)24(25(28)32)29-19-10-8-18(14-27)9-11-19/h8-13,15-17,24,29H,1-7H3,(H2,28,32)
InChIKeyCYIORCLJCVGQGI-UHFFFAOYSA-N
XLogP6.70
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.72
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide?
The IUPAC name of 2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide (CID 59517061) is 2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide?
The canonical SMILES for 2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide is COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)cc2)C(N)=S)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide?
The InChIKey is CYIORCLJCVGQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2SSi/c1-15(2)33(16(3)4,17(5)6)31-22-13-20(30-7)12-21(23(22)26)24(25(28)32)29-19-10-8-18(14-27)9-11-19/h8-13,15-17,24,29H,1-7H3,(H2,28,32).
What are the key properties of 2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide?
2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide has a molecular weight of 487.72 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]ethanethioamide is sourced from PubChem (CID 59517061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).