2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C13H23IN6O2S — CID 109486745

IUPAC2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCn2cc([N+](=O)[O-])cn2)CCS1.I
InChIInChI=1S/C13H22N6O2S.HI/c1-3-12-10-17(6-7-22-12)13(14-2)15-4-5-18-9-11(8-16-18)19(20)21;/h8-9,12H,3-7,10H2,1-2H3,(H,14,15);1H
InChIKeyWYDKIWLBGDBWTG-UHFFFAOYSA-N
MW454.34 g/mol
LogP1.81
Rot. Bonds5

About 2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486745) has the molecular formula C13H23IN6O2S and a molecular weight of 454.34 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486745
Molecular FormulaC13H23IN6O2S
Molecular Weight454.34 g/mol
Exact Mass454.06
IUPAC Name2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCn2cc([N+](=O)[O-])cn2)CCS1.I
InChIInChI=1S/C13H22N6O2S.HI/c1-3-12-10-17(6-7-22-12)13(14-2)15-4-5-18-9-11(8-16-18)19(20)21;/h8-9,12H,3-7,10H2,1-2H3,(H,14,15);1H
InChIKeyWYDKIWLBGDBWTG-UHFFFAOYSA-N
XLogP1.81
TPSA88.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 109486746
2-ethyl-N'-methyl-N-(2-pyrazol-1-ylethyl)thiomorpholine-4-carboximidamide
CID 109485606
N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443487
2-ethyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109485640
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486703
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109485455
2-ethyl-N-[2-[ethyl(propyl)amino]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485723
2-ethyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486754
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109485415

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109486745) is 2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCCn2cc([N+](=O)[O-])cn2)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is WYDKIWLBGDBWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2S.HI/c1-3-12-10-17(6-7-22-12)13(14-2)15-4-5-18-9-11(8-16-18)19(20)21;/h8-9,12H,3-7,10H2,1-2H3,(H,14,15);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 454.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).