N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide

C21H33N3O2S — CID 135504407

IUPACN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)CN2CCSCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H33N3O2S/c1-20(2,3)16-11-15(12-17(19(16)26)21(4,5)6)13-22-23-18(25)14-24-7-9-27-10-8-24/h11-13,26H,7-10,14H2,1-6H3,(H,23,25)/b22-13+
InChIKeyHMHILKZFWCRYKG-LPYMAVHISA-N
MW391.58 g/mol
LogP3.49
Rot. Bonds4

About N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide (PubChem CID 135504407) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
PubChem CID135504407
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)CN2CCSCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H33N3O2S/c1-20(2,3)16-11-15(12-17(19(16)26)21(4,5)6)13-22-23-18(25)14-24-7-9-27-10-8-24/h11-13,26H,7-10,14H2,1-6H3,(H,23,25)/b22-13+
InChIKeyHMHILKZFWCRYKG-LPYMAVHISA-N
XLogP3.49
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide (CID 135504407) is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide.
What is the SMILES notation for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The canonical SMILES for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide is CC(C)(C)c1cc(/C=N/NC(=O)CN2CCSCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The InChIKey is HMHILKZFWCRYKG-LPYMAVHISA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-20(2,3)16-11-15(12-17(19(16)26)21(4,5)6)13-22-23-18(25)14-24-7-9-27-10-8-24/h11-13,26H,7-10,14H2,1-6H3,(H,23,25)/b22-13+.
What are the key properties of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide has a molecular weight of 391.58 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide is sourced from PubChem (CID 135504407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).