N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide

C13H16BrN3OS — CID 6894500

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
SMILESO=C(CN1CCSCC1)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3OS/c14-12-3-1-11(2-4-12)9-15-16-13(18)10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/b15-9+
InChIKeyGSODRVUWUZGACL-OQLLNIDSSA-N
MW342.26 g/mol
LogP1.95
Rot. Bonds4

About N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide

N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide (PubChem CID 6894500) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
PubChem CID6894500
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
SMILESO=C(CN1CCSCC1)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3OS/c14-12-3-1-11(2-4-12)9-15-16-13(18)10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/b15-9+
InChIKeyGSODRVUWUZGACL-OQLLNIDSSA-N
XLogP1.95
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide (CID 6894500) is N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide is O=C(CN1CCSCC1)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The InChIKey is GSODRVUWUZGACL-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c14-12-3-1-11(2-4-12)9-15-16-13(18)10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/b15-9+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide has a molecular weight of 342.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide is sourced from PubChem (CID 6894500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).