N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide

C13H15BrFN3OS — CID 1235303

IUPACN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
SMILESO=C(CN1CCSCC1)NN=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3OS/c14-11-7-10(1-2-12(11)15)8-16-17-13(19)9-18-3-5-20-6-4-18/h1-2,7-8H,3-6,9H2,(H,17,19)
InChIKeyKLJHPZJMSFZKJA-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.09
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide

N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide (PubChem CID 1235303) has the molecular formula C13H15BrFN3OS and a molecular weight of 360.25 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
PubChem CID1235303
Molecular FormulaC13H15BrFN3OS
Molecular Weight360.25 g/mol
Exact Mass359.01
IUPAC NameN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
SMILESO=C(CN1CCSCC1)NN=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3OS/c14-11-7-10(1-2-12(11)15)8-16-17-13(19)9-18-3-5-20-6-4-18/h1-2,7-8H,3-6,9H2,(H,17,19)
InChIKeyKLJHPZJMSFZKJA-UHFFFAOYSA-N
XLogP2.09
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.09
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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Related Compounds

N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide
CID 4625442
N-[(3-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
CID 786045
2-thiomorpholin-4-yl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5338386
N-[(Z)-(4-phenylphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
CID 5406294
N-[(E)-(2-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
CID 6894704
N-(pyridin-4-ylmethylideneamino)-2-thiomorpholin-4-ylacetamide
CID 139238171
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
CID 5406234
N-[(4-ethoxyphenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
CID 792193
N-(furan-2-ylmethylideneamino)-2-thiomorpholin-4-ylacetamide
CID 791501
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 5098169
2-(azepan-1-yl)-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 786204
2-(azepan-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 786188

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide (CID 1235303) is N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide is O=C(CN1CCSCC1)NN=Cc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
The InChIKey is KLJHPZJMSFZKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3OS/c14-11-7-10(1-2-12(11)15)8-16-17-13(19)9-18-3-5-20-6-4-18/h1-2,7-8H,3-6,9H2,(H,17,19).
What are the key properties of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide?
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide has a molecular weight of 360.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide is sourced from PubChem (CID 1235303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).