diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate

C9H12N2O4S — CID 4271345

IUPACdiethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
SMILESCCOC(=O)c1[nH]c(=S)[nH]c1C(=O)OCC
InChIInChI=1S/C9H12N2O4S/c1-3-14-7(12)5-6(8(13)15-4-2)11-9(16)10-5/h3-4H2,1-2H3,(H2,10,11,16)
InChIKeyWSUPBCLPPKCHHU-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.43
Rot. Bonds4

About diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate

diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate (PubChem CID 4271345) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
PubChem CID4271345
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Namediethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
SMILESCCOC(=O)c1[nH]c(=S)[nH]c1C(=O)OCC
InChIInChI=1S/C9H12N2O4S/c1-3-14-7(12)5-6(8(13)15-4-2)11-9(16)10-5/h3-4H2,1-2H3,(H2,10,11,16)
InChIKeyWSUPBCLPPKCHHU-UHFFFAOYSA-N
XLogP1.43
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
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aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate (CID 4271345) is diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate is CCOC(=O)c1[nH]c(=S)[nH]c1C(=O)OCC.
What is the InChIKey of diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate?
The InChIKey is WSUPBCLPPKCHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-3-14-7(12)5-6(8(13)15-4-2)11-9(16)10-5/h3-4H2,1-2H3,(H2,10,11,16).
What are the key properties of diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate?
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate has a molecular weight of 244.27 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate is sourced from PubChem (CID 4271345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).