methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate

C6H10N2O2S — CID 174892700

IUPACmethyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate
SMILESCOC(=O)C1CN(S)C(C)=N1
InChIInChI=1S/C6H10N2O2S/c1-4-7-5(3-8(4)11)6(9)10-2/h5,11H,3H2,1-2H3
InChIKeyAXHZMMMDUMGBQF-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.11
Rot. Bonds1

About methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate

methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate (PubChem CID 174892700) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate
PubChem CID174892700
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Namemethyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate
SMILESCOC(=O)C1CN(S)C(C)=N1
InChIInChI=1S/C6H10N2O2S/c1-4-7-5(3-8(4)11)6(9)10-2/h5,11H,3H2,1-2H3
InChIKeyAXHZMMMDUMGBQF-UHFFFAOYSA-N
XLogP0.11
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate (CID 174892700) is methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate is COC(=O)C1CN(S)C(C)=N1.
What is the InChIKey of methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate?
The InChIKey is AXHZMMMDUMGBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-4-7-5(3-8(4)11)6(9)10-2/h5,11H,3H2,1-2H3.
What are the key properties of methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate?
methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate has a molecular weight of 174.22 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-sulfanyl-4,5-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 174892700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).