N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide

C15H21N3O2S — CID 5338405

IUPACN-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
SMILESCOc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1C
InChIInChI=1S/C15H21N3O2S/c1-12-9-13(3-4-14(12)20-2)10-16-17-15(19)11-18-5-7-21-8-6-18/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,19)/b16-10+
InChIKeyARVIAWYCGJEJCO-MHWRWJLKSA-N
MW307.42 g/mol
LogP1.50
Rot. Bonds5

About N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide

N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide (PubChem CID 5338405) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
PubChem CID5338405
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
SMILESCOc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1C
InChIInChI=1S/C15H21N3O2S/c1-12-9-13(3-4-14(12)20-2)10-16-17-15(19)11-18-5-7-21-8-6-18/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,19)/b16-10+
InChIKeyARVIAWYCGJEJCO-MHWRWJLKSA-N
XLogP1.50
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The IUPAC name of N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide (CID 5338405) is N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide.
What is the SMILES notation for N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The canonical SMILES for N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide is COc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1C.
What is the InChIKey of N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The InChIKey is ARVIAWYCGJEJCO-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12-9-13(3-4-14(12)20-2)10-16-17-15(19)11-18-5-7-21-8-6-18/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,19)/b16-10+.
What are the key properties of N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide has a molecular weight of 307.42 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide is sourced from PubChem (CID 5338405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).