4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C25H29FN2O2SSi — CID 58022692

IUPAC4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC(C)(C)[Si](OCCSc1ccc(/C(N)=N/O)cc1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29FN2O2SSi/c1-25(2,3)32(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-16-17-31-23-15-14-19(18-22(23)26)24(27)28-29/h4-15,18,29H,16-17H2,1-3H3,(H2,27,28)
InChIKeyFTJVAJVNNNUVMW-UHFFFAOYSA-N
MW468.67 g/mol
LogP4.59
Rot. Bonds8

About 4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 58022692) has the molecular formula C25H29FN2O2SSi and a molecular weight of 468.67 g/mol. Its IUPAC name is 4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID58022692
Molecular FormulaC25H29FN2O2SSi
Molecular Weight468.67 g/mol
Exact Mass468.17
IUPAC Name4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC(C)(C)[Si](OCCSc1ccc(/C(N)=N/O)cc1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29FN2O2SSi/c1-25(2,3)32(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-16-17-31-23-15-14-19(18-22(23)26)24(27)28-29/h4-15,18,29H,16-17H2,1-3H3,(H2,27,28)
InChIKeyFTJVAJVNNNUVMW-UHFFFAOYSA-N
XLogP4.59
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 91460404
3-fluoro-N'-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]benzenecarboximidamide
CID 43187677
4-benzylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658473
3-fluoro-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 43658555
3-fluoro-N'-hydroxy-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 43658560
4-cyclohexylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 60885359
3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)sulfanylbenzenecarboximidamide
CID 76948443
3-fluoro-N'-hydroxy-4-(3-methoxypropylsulfanyl)benzenecarboximidamide
CID 77008577
3-fluoro-N'-hydroxy-4-(4-hydroxybutan-2-ylsulfanyl)benzenecarboximidamide
CID 77112360
3-fluoro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 77112677
3-fluoro-N'-hydroxy-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
CID 77112943
3-fluoro-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide
CID 79327402

Frequently Asked Questions

What is the IUPAC name of 4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 58022692) is 4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is CC(C)(C)[Si](OCCSc1ccc(/C(N)=N/O)cc1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is FTJVAJVNNNUVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2SSi/c1-25(2,3)32(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-16-17-31-23-15-14-19(18-22(23)26)24(27)28-29/h4-15,18,29H,16-17H2,1-3H3,(H2,27,28).
What are the key properties of 4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 468.67 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfanyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 58022692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).