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

C21H34N3O2S+ — CID 135852090

IUPACN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)C[NH+]2CCSCC2)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)/p+1/b22-13+
InChIKeyHMHILKZFWCRYKG-LPYMAVHISA-O
MW392.59 g/mol
LogP2.07
Rot. Bonds4

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

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide (PubChem CID 135852090) has the molecular formula C21H34N3O2S+ and a molecular weight of 392.59 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
PubChem CID135852090
Molecular FormulaC21H34N3O2S+
Molecular Weight392.59 g/mol
Exact Mass392.24
IUPAC NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)C[NH+]2CCSCC2)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)/p+1/b22-13+
InChIKeyHMHILKZFWCRYKG-LPYMAVHISA-O
XLogP2.07
TPSA66.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136786095
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789428
3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571
4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate
CID 3409636
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 4675666
2-(4-chlorophenoxy)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 135827922
2-(4-bromophenoxy)-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 137047391
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
CID 137166773
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 4262364
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135479599
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 136794022
2-(4-bromonaphthalen-1-yl)-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]acetamide
CID 5009478

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide?
The IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide (CID 135852090) is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide.
What is the SMILES notation for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide?
The canonical SMILES for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide is CC(C)(C)c1cc(/C=N/NC(=O)C[NH+]2CCSCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide?
The InChIKey is HMHILKZFWCRYKG-LPYMAVHISA-O. 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)/p+1/b22-13+.
What are the key properties of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide?
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide has a molecular weight of 392.59 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide is sourced from PubChem (CID 135852090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).