N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide

C18H31IN4O2S2 — CID 109489386

IUPACN'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCSC(C)(C)C1.I
InChIInChI=1S/C18H30N4O2S2.HI/c1-6-19-17(22-11-12-25-18(2,3)14-22)20-13-15-9-7-8-10-16(15)26(23,24)21(4)5;/h7-10H,6,11-14H2,1-5H3,(H,19,20);1H
InChIKeyCUBJKNBLEKFUDD-UHFFFAOYSA-N
MW526.51 g/mol
LogP2.85
Rot. Bonds5

About N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide

N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489386) has the molecular formula C18H31IN4O2S2 and a molecular weight of 526.51 g/mol. Its IUPAC name is N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489386
Molecular FormulaC18H31IN4O2S2
Molecular Weight526.51 g/mol
Exact Mass526.09
IUPAC NameN'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCSC(C)(C)C1.I
InChIInChI=1S/C18H30N4O2S2.HI/c1-6-19-17(22-11-12-25-18(2,3)14-22)20-13-15-9-7-8-10-16(15)26(23,24)21(4)5;/h7-10H,6,11-14H2,1-5H3,(H,19,20);1H
InChIKeyCUBJKNBLEKFUDD-UHFFFAOYSA-N
XLogP2.85
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 52.85
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-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111739826
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487535
N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488350
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956660
4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110963881
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143883
N-ethyl-2,2-dimethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488320
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111148234
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488625
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488385
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489523

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109489386) is N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N1CCSC(C)(C)C1.I.
What is the InChIKey of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is CUBJKNBLEKFUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S2.HI/c1-6-19-17(22-11-12-25-18(2,3)14-22)20-13-15-9-7-8-10-16(15)26(23,24)21(4)5;/h7-10H,6,11-14H2,1-5H3,(H,19,20);1H.
What are the key properties of N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide?
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 526.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).