N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide

C16H33IN4O2S2 — CID 109486973

IUPACN'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCC1)N1CCSC(CC)C1.I
InChIInChI=1S/C16H32N4O2S2.HI/c1-3-15-13-20(9-10-23-15)16(17-4-2)18-8-11-24(21,22)19-12-14-6-5-7-14;/h14-15,19H,3-13H2,1-2H3,(H,17,18);1H
InChIKeyOJZFXYZRXZGEGQ-UHFFFAOYSA-N
MW504.50 g/mol
LogP2.12
Rot. Bonds8

About N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide

N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486973) has the molecular formula C16H33IN4O2S2 and a molecular weight of 504.50 g/mol. Its IUPAC name is N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486973
Molecular FormulaC16H33IN4O2S2
Molecular Weight504.50 g/mol
Exact Mass504.11
IUPAC NameN'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCC1)N1CCSC(CC)C1.I
InChIInChI=1S/C16H32N4O2S2.HI/c1-3-15-13-20(9-10-23-15)16(17-4-2)18-8-11-24(21,22)19-12-14-6-5-7-14;/h14-15,19H,3-13H2,1-2H3,(H,17,18);1H
InChIKeyOJZFXYZRXZGEGQ-UHFFFAOYSA-N
XLogP2.12
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
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-(diethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484928
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485383
N'-(2-butoxyethyl)-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485608
N'-[2-(benzenesulfonamido)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485044
3-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109486921
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1,3-diethylguanidine
CID 111111986
N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109484967
N-cyclopentyl-3-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]propanamide
CID 109487070
N'-[2-(2,6-dioxopiperidin-1-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485266
2-ethyl-N'-methyl-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109484885
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486786

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109486973) is N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)(=O)NCC1CCC1)N1CCSC(CC)C1.I.
What is the InChIKey of N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is OJZFXYZRXZGEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2S2.HI/c1-3-15-13-20(9-10-23-15)16(17-4-2)18-8-11-24(21,22)19-12-14-6-5-7-14;/h14-15,19H,3-13H2,1-2H3,(H,17,18);1H.
What are the key properties of N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 504.50 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).