N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide

C13H19BrIN3O2S2 — CID 111807903

IUPACN'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCS(=O)(=O)c1ccc(Br)cc1)N1CCSCC1
InChIInChI=1S/C13H18BrN3O2S2.HI/c14-11-1-3-12(4-2-11)21(18,19)10-5-16-13(15)17-6-8-20-9-7-17;/h1-4H,5-10H2,(H2,15,16);1H
InChIKeyWWBQTFAGRYOSMB-UHFFFAOYSA-N
MW520.26 g/mol
LogP2.20
Rot. Bonds4

About N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111807903) has the molecular formula C13H19BrIN3O2S2 and a molecular weight of 520.26 g/mol. Its IUPAC name is N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111807903
Molecular FormulaC13H19BrIN3O2S2
Molecular Weight520.26 g/mol
Exact Mass518.91
IUPAC NameN'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCS(=O)(=O)c1ccc(Br)cc1)N1CCSCC1
InChIInChI=1S/C13H18BrN3O2S2.HI/c14-11-1-3-12(4-2-11)21(18,19)10-5-16-13(15)17-6-8-20-9-7-17;/h1-4H,5-10H2,(H2,15,16);1H
InChIKeyWWBQTFAGRYOSMB-UHFFFAOYSA-N
XLogP2.20
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-(2-sulfamoylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111046624
N'-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboximidamide
CID 86779416
N'-[2-(4-tert-butylphenyl)sulfonylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111806625
N'-[2-(benzenesulfonyl)ethyl]morpholine-4-carboximidamide
CID 111065084
N'-[2-(4-fluorophenyl)sulfonylethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164664
N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111070123
N'-[2-(4-chlorophenyl)sulfonylethyl]-4-methylpiperidine-1-carboximidamide
CID 119112887
N'-(2-tert-butylsulfonylethyl)thiomorpholine-4-carboximidamide
CID 111812180
N'-[2-(cyclopropylmethylsulfonyl)ethyl]thiomorpholine-4-carboximidamide
CID 119164683
N'-[6-[[amino(thiomorpholin-4-yl)methylidene]amino]hexyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110062202
N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120581686
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide
CID 111117604

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111807903) is N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\CCS(=O)(=O)c1ccc(Br)cc1)N1CCSCC1.
What is the InChIKey of N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is WWBQTFAGRYOSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2S2.HI/c14-11-1-3-12(4-2-11)21(18,19)10-5-16-13(15)17-6-8-20-9-7-17;/h1-4H,5-10H2,(H2,15,16);1H.
What are the key properties of N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 520.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111807903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).