ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate

C13H25N3O4S — CID 111143404

IUPACethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25N3O4S/c1-3-14-13(15-8-5-6-12(17)20-4-2)16-11-7-9-21(18,19)10-11/h11H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyXWVOXVSYSKZZPM-UHFFFAOYSA-N
MW319.43 g/mol
LogP0.07
Rot. Bonds7

About ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate

ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate (PubChem CID 111143404) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate
PubChem CID111143404
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Nameethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25N3O4S/c1-3-14-13(15-8-5-6-12(17)20-4-2)16-11-7-9-21(18,19)10-11/h11H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyXWVOXVSYSKZZPM-UHFFFAOYSA-N
XLogP0.07
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328420
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328419
ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
CID 110992531
ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111143171
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111140751
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111142358
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate (CID 111143404) is ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)NC1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate?
The InChIKey is XWVOXVSYSKZZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-3-14-13(15-8-5-6-12(17)20-4-2)16-11-7-9-21(18,19)10-11/h11H,3-10H2,1-2H3,(H2,14,15,16).
What are the key properties of ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate?
ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate has a molecular weight of 319.43 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate is sourced from PubChem (CID 111143404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).