N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C16H31IN6S — CID 109486703

IUPACN-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(c2cnn(C)c2)N(C)C)CCS1.I
InChIInChI=1S/C16H30N6S.HI/c1-6-14-12-22(7-8-23-14)16(17-2)18-10-15(20(3)4)13-9-19-21(5)11-13;/h9,11,14-15H,6-8,10,12H2,1-5H3,(H,17,18);1H
InChIKeyMMVRECJCRLFYFS-UHFFFAOYSA-N
MW466.44 g/mol
LogP2.04
Rot. Bonds5

About N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486703) has the molecular formula C16H31IN6S and a molecular weight of 466.44 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486703
Molecular FormulaC16H31IN6S
Molecular Weight466.44 g/mol
Exact Mass466.14
IUPAC NameN-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(c2cnn(C)c2)N(C)C)CCS1.I
InChIInChI=1S/C16H30N6S.HI/c1-6-14-12-22(7-8-23-14)16(17-2)18-10-15(20(3)4)13-9-19-21(5)11-13;/h9,11,14-15H,6-8,10,12H2,1-5H3,(H,17,18);1H
InChIKeyMMVRECJCRLFYFS-UHFFFAOYSA-N
XLogP2.04
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-ethyl-N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486497
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742267
2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486745
2-ethyl-N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486234
2-ethyl-N'-methyl-N-(2-pyrazol-1-ylethyl)thiomorpholine-4-carboximidamide
CID 109485606
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790752
2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 109486746
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486911
methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate
CID 109484742
2-ethyl-N-[2-[ethyl(propan-2-yl)amino]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486575

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109486703) is N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCC(c2cnn(C)c2)N(C)C)CCS1.I.
What is the InChIKey of N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is MMVRECJCRLFYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6S.HI/c1-6-14-12-22(7-8-23-14)16(17-2)18-10-15(20(3)4)13-9-19-21(5)11-13;/h9,11,14-15H,6-8,10,12H2,1-5H3,(H,17,18);1H.
What are the key properties of N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 466.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).