ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate

C9H14N2O3S — CID 86618342

IUPACethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)CNC1=S
InChIInChI=1S/C9H14N2O3S/c1-2-14-8(13)4-3-5-11-7(12)6-10-9(11)15/h2-6H2,1H3,(H,10,15)
InChIKeyFPTXYGLWQQNLNQ-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.05
Rot. Bonds5

About ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate

ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate (PubChem CID 86618342) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate
PubChem CID86618342
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Nameethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)CNC1=S
InChIInChI=1S/C9H14N2O3S/c1-2-14-8(13)4-3-5-11-7(12)6-10-9(11)15/h2-6H2,1H3,(H,10,15)
InChIKeyFPTXYGLWQQNLNQ-UHFFFAOYSA-N
XLogP0.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate?
The IUPAC name of ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate (CID 86618342) is ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate is CCOC(=O)CCCN1C(=O)CNC1=S.
What is the InChIKey of ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate?
The InChIKey is FPTXYGLWQQNLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-2-14-8(13)4-3-5-11-7(12)6-10-9(11)15/h2-6H2,1H3,(H,10,15).
What are the key properties of ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate?
ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate has a molecular weight of 230.29 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)butanoate is sourced from PubChem (CID 86618342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).