N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C15H31IN4O2S2 — CID 109484967

IUPACN,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\C[C@H]1CCCN1S(C)(=O)=O)N1CCSC(CC)C1.I
InChIInChI=1S/C15H30N4O2S2.HI/c1-4-14-12-18(9-10-22-14)15(16-5-2)17-11-13-7-6-8-19(13)23(3,20)21;/h13-14H,4-12H2,1-3H3,(H,16,17);1H/t13-,14?;/m1./s1
InChIKeyCJFVIGXVDXOPRY-JRLNIEDVSA-N
MW490.48 g/mol
LogP1.82
Rot. Bonds5

About N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109484967) has the molecular formula C15H31IN4O2S2 and a molecular weight of 490.48 g/mol. Its IUPAC name is N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109484967
Molecular FormulaC15H31IN4O2S2
Molecular Weight490.48 g/mol
Exact Mass490.09
IUPAC NameN,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\C[C@H]1CCCN1S(C)(=O)=O)N1CCSC(CC)C1.I
InChIInChI=1S/C15H30N4O2S2.HI/c1-4-14-12-18(9-10-22-14)15(16-5-2)17-11-13-7-6-8-19(13)23(3,20)21;/h13-14H,4-12H2,1-3H3,(H,16,17);1H/t13-,14?;/m1./s1
InChIKeyCJFVIGXVDXOPRY-JRLNIEDVSA-N
XLogP1.82
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 51.82
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-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485383
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N'-[2-(cyclobutylmethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486973
N'-[2-(diethylsulfamoyl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484928
2-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propylacetamide;hydroiodide
CID 109485909
N,2-diethyl-N'-[(1-hydroxycyclohexyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486773
3-[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109486921
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
N,2-diethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboximidamide
CID 109487308
4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide
CID 109450491
N'-[2-(benzenesulfonamido)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485044

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109484967) is N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\C[C@H]1CCCN1S(C)(=O)=O)N1CCSC(CC)C1.I.
What is the InChIKey of N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is CJFVIGXVDXOPRY-JRLNIEDVSA-N. The full InChI is InChI=1S/C15H30N4O2S2.HI/c1-4-14-12-18(9-10-22-14)15(16-5-2)17-11-13-7-6-8-19(13)23(3,20)21;/h13-14H,4-12H2,1-3H3,(H,16,17);1H/t13-,14?;/m1./s1.
What are the key properties of N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 490.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109484967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).