methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate

C13H14N2O2S — CID 14305239

IUPACmethyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1c[nH]c(=S)n1Cc1ccc(C)cc1
InChIInChI=1S/C13H14N2O2S/c1-9-3-5-10(6-4-9)8-15-11(12(16)17-2)7-14-13(15)18/h3-7H,8H2,1-2H3,(H,14,18)
InChIKeyLCISHPZCRONCPG-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.69
Rot. Bonds3

About methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate

methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate (PubChem CID 14305239) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
PubChem CID14305239
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Namemethyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1c[nH]c(=S)n1Cc1ccc(C)cc1
InChIInChI=1S/C13H14N2O2S/c1-9-3-5-10(6-4-9)8-15-11(12(16)17-2)7-14-13(15)18/h3-7H,8H2,1-2H3,(H,14,18)
InChIKeyLCISHPZCRONCPG-UHFFFAOYSA-N
XLogP2.69
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate
CID 121323995
methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate
CID 100793579
methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 94830102
methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
CID 100793547
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 17372254
methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate
CID 162001686
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate
CID 84618010
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate (CID 14305239) is methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate is COC(=O)c1c[nH]c(=S)n1Cc1ccc(C)cc1.
What is the InChIKey of methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate?
The InChIKey is LCISHPZCRONCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-3-5-10(6-4-9)8-15-11(12(16)17-2)7-14-13(15)18/h3-7H,8H2,1-2H3,(H,14,18).
What are the key properties of methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate?
methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate is sourced from PubChem (CID 14305239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).