ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate

C7H10N2O2S — CID 21293722

IUPACethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate
SMILESCCOC(=O)C1C(=S)N=CN1C
InChIInChI=1S/C7H10N2O2S/c1-3-11-7(10)5-6(12)8-4-9(5)2/h4-5H,3H2,1-2H3
InChIKeyQEBIYXGJQFYICE-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.22
Rot. Bonds2

About ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate

ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate (PubChem CID 21293722) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate
PubChem CID21293722
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Nameethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate
SMILESCCOC(=O)C1C(=S)N=CN1C
InChIInChI=1S/C7H10N2O2S/c1-3-11-7(10)5-6(12)8-4-9(5)2/h4-5H,3H2,1-2H3
InChIKeyQEBIYXGJQFYICE-UHFFFAOYSA-N
XLogP0.22
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate
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ethyl (2S,3S)-3-methyl-3-pyridin-3-yloxirane-2-carboxylate
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ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate
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diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
ethyl 2,4-dioxo-1-propylpyrrolidine-3-carboxylate
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ethyl 1-(3-methylimidazole-4-carbonyl)piperidine-3-carboxylate
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ethyl 2-oxo-5H-1,3-thiazole-5-carboxylate
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diethyl 3-oxopyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate (CID 21293722) is ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate is CCOC(=O)C1C(=S)N=CN1C.
What is the InChIKey of ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate?
The InChIKey is QEBIYXGJQFYICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-3-11-7(10)5-6(12)8-4-9(5)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate?
ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate has a molecular weight of 186.24 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-sulfanylidene-4H-imidazole-4-carboxylate is sourced from PubChem (CID 21293722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).