N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C15H29IN4O3S — CID 111141508

IUPACN-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H28N4O3S.HI/c1-2-16-15(19-13-8-9-23(21,22)11-13)17-10-14(20)18-12-6-4-3-5-7-12;/h12-13H,2-11H2,1H3,(H,18,20)(H2,16,17,19);1H
InChIKeyNKJNLVRAZLSSFQ-UHFFFAOYSA-N
MW472.39 g/mol
LogP0.80
Rot. Bonds5

About N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111141508) has the molecular formula C15H29IN4O3S and a molecular weight of 472.39 g/mol. Its IUPAC name is N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111141508
Molecular FormulaC15H29IN4O3S
Molecular Weight472.39 g/mol
Exact Mass472.10
IUPAC NameN-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H28N4O3S.HI/c1-2-16-15(19-13-8-9-23(21,22)11-13)17-10-14(20)18-12-6-4-3-5-7-12;/h12-13H,2-11H2,1H3,(H,18,20)(H2,16,17,19);1H
InChIKeyNKJNLVRAZLSSFQ-UHFFFAOYSA-N
XLogP0.80
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 50.80
H-Bond Donors ≤ 53
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-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide
CID 111141509
2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 110992178
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110958738
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-propylacetamide
CID 110958747
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 110965625
2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110989030
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111761102
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827751
2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141168
N-cyclohexyl-2-[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111868426

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111141508) is N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC1CCCCC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is NKJNLVRAZLSSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3S.HI/c1-2-16-15(19-13-8-9-23(21,22)11-13)17-10-14(20)18-12-6-4-3-5-7-12;/h12-13H,2-11H2,1H3,(H,18,20)(H2,16,17,19);1H.
What are the key properties of N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 472.39 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111141508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).