2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C13H27IN4O2S — CID 111544994

IUPAC2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCSCCN/C(=N/CC(=O)N(C)C)NCCOC.I
InChIInChI=1S/C13H26N4O2S.HI/c1-5-9-20-10-7-15-13(14-6-8-19-4)16-11-12(18)17(2)3;/h5H,1,6-11H2,2-4H3,(H2,14,15,16);1H
InChIKeyZDCRJETYUWGGRY-UHFFFAOYSA-N
MW430.36 g/mol
LogP0.79
Rot. Bonds10

About 2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111544994) has the molecular formula C13H27IN4O2S and a molecular weight of 430.36 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111544994
Molecular FormulaC13H27IN4O2S
Molecular Weight430.36 g/mol
Exact Mass430.09
IUPAC Name2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCSCCN/C(=N/CC(=O)N(C)C)NCCOC.I
InChIInChI=1S/C13H26N4O2S.HI/c1-5-9-20-10-7-15-13(14-6-8-19-4)16-11-12(18)17(2)3;/h5H,1,6-11H2,2-4H3,(H2,14,15,16);1H
InChIKeyZDCRJETYUWGGRY-UHFFFAOYSA-N
XLogP0.79
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111777543
2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365903
2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907532
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide
CID 111654858
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862973
2-[[(butan-2-ylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111491785
2-[[(2-ethylbutylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544775
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111544502
2-[[(2-methoxyethylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111544849
2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111544994) is 2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCSCCN/C(=N/CC(=O)N(C)C)NCCOC.I.
What is the InChIKey of 2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ZDCRJETYUWGGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S.HI/c1-5-9-20-10-7-15-13(14-6-8-19-4)16-11-12(18)17(2)3;/h5H,1,6-11H2,2-4H3,(H2,14,15,16);1H.
What are the key properties of 2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 0.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111544994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).