2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide

C20H32N2O2S — CID 139076380

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)CSCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32N2O2S/c1-13(2)21-22-17(23)12-25-11-14-9-15(19(3,4)5)18(24)16(10-14)20(6,7)8/h9-10,24H,11-12H2,1-8H3,(H,22,23)
InChIKeyXLALOUFVYNEKLS-UHFFFAOYSA-N
MW364.56 g/mol
LogP4.73
Rot. Bonds5

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide (PubChem CID 139076380) has the molecular formula C20H32N2O2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide
PubChem CID139076380
Molecular FormulaC20H32N2O2S
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)CSCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32N2O2S/c1-13(2)21-22-17(23)12-25-11-14-9-15(19(3,4)5)18(24)16(10-14)20(6,7)8/h9-10,24H,11-12H2,1-8H3,(H,22,23)
InChIKeyXLALOUFVYNEKLS-UHFFFAOYSA-N
XLogP4.73
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide (CID 139076380) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide is CC(C)=NNC(=O)CSCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide?
The InChIKey is XLALOUFVYNEKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S/c1-13(2)21-22-17(23)12-25-11-14-9-15(19(3,4)5)18(24)16(10-14)20(6,7)8/h9-10,24H,11-12H2,1-8H3,(H,22,23).
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide has a molecular weight of 364.56 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide is sourced from PubChem (CID 139076380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).