N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide

C12H14BrIN2OS — CID 114259879

IUPACN-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)Nc1cc(I)ccc1Br
InChIInChI=1S/C12H14BrIN2OS/c13-10-2-1-8(14)5-11(10)16-12(17)6-9-7-18-4-3-15-9/h1-2,5,9,15H,3-4,6-7H2,(H,16,17)
InChIKeyJSMWPIKZCBAJJY-UHFFFAOYSA-N
MW441.13 g/mol
LogP3.09
Rot. Bonds3

About N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide

N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide (PubChem CID 114259879) has the molecular formula C12H14BrIN2OS and a molecular weight of 441.13 g/mol. Its IUPAC name is N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide
PubChem CID114259879
Molecular FormulaC12H14BrIN2OS
Molecular Weight441.13 g/mol
Exact Mass439.91
IUPAC NameN-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)Nc1cc(I)ccc1Br
InChIInChI=1S/C12H14BrIN2OS/c13-10-2-1-8(14)5-11(10)16-12(17)6-9-7-18-4-3-15-9/h1-2,5,9,15H,3-4,6-7H2,(H,16,17)
InChIKeyJSMWPIKZCBAJJY-UHFFFAOYSA-N
XLogP3.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.13
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938069
N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide
CID 82708529
N-(3-bromo-4-fluorophenyl)-2-thiomorpholin-3-ylacetamide
CID 115746725
N-(5-bromo-2-oxo-1H-pyridin-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941546
N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66422026
N-(3,5-dimethylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935026
3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66420522
N-(2-methoxy-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420261
4,5-difluoro-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66421304
N-(3,5-difluorophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935785
N-(2-bromo-5-chlorophenyl)-2-pyrrolidin-2-ylacetamide
CID 81270551
N-(4-fluoro-3-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420709

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide (CID 114259879) is N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide is O=C(CC1CSCCN1)Nc1cc(I)ccc1Br.
What is the InChIKey of N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide?
The InChIKey is JSMWPIKZCBAJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN2OS/c13-10-2-1-8(14)5-11(10)16-12(17)6-9-7-18-4-3-15-9/h1-2,5,9,15H,3-4,6-7H2,(H,16,17).
What are the key properties of N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide?
N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide has a molecular weight of 441.13 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 114259879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).