N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide

C13H14BrN3OS — CID 82708529

IUPACN-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide
SMILESN#Cc1cc(Br)ccc1NC(=O)CC1CSCCN1
InChIInChI=1S/C13H14BrN3OS/c14-10-1-2-12(9(5-10)7-15)17-13(18)6-11-8-19-4-3-16-11/h1-2,5,11,16H,3-4,6,8H2,(H,17,18)
InChIKeyOJPNXIKFUMOIPY-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.35
Rot. Bonds3

About N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide

N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide (PubChem CID 82708529) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide
PubChem CID82708529
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC NameN-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide
SMILESN#Cc1cc(Br)ccc1NC(=O)CC1CSCCN1
InChIInChI=1S/C13H14BrN3OS/c14-10-1-2-12(9(5-10)7-15)17-13(18)6-11-8-19-4-3-16-11/h1-2,5,11,16H,3-4,6,8H2,(H,17,18)
InChIKeyOJPNXIKFUMOIPY-UHFFFAOYSA-N
XLogP2.35
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetamido-5-bromophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938069
N-(4-chloro-3-cyanophenyl)-2-thiomorpholin-3-ylacetamide
CID 66420640
N-(2-bromo-5-iodophenyl)-2-thiomorpholin-3-ylacetamide
CID 114259879
N-(2-cyano-3-fluorophenyl)-2-thiomorpholin-3-ylacetamide
CID 66420632
3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66420522
N-(5-bromo-2-oxo-1H-pyridin-3-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941546
N-(2-methoxy-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420261
N-[(5-bromo-2-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 146134018
ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
CID 119934972
N-(3-bromo-4-fluorophenyl)-2-thiomorpholin-3-ylacetamide
CID 115746725
N-(3,5-dimethylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935026
2-thiomorpholin-3-yl-N-(2,3,4-trimethoxyphenyl)acetamide
CID 119938248

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide (CID 82708529) is N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide is N#Cc1cc(Br)ccc1NC(=O)CC1CSCCN1.
What is the InChIKey of N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide?
The InChIKey is OJPNXIKFUMOIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c14-10-1-2-12(9(5-10)7-15)17-13(18)6-11-8-19-4-3-16-11/h1-2,5,11,16H,3-4,6,8H2,(H,17,18).
What are the key properties of N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide?
N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide has a molecular weight of 340.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 82708529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).