methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

C10H10N2O2S2 — CID 116824110

IUPACmethyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)[nH]c1-c1sccc1C
InChIInChI=1S/C10H10N2O2S2/c1-5-3-4-16-8(5)6-7(9(13)14-2)12-10(15)11-6/h3-4H,1-2H3,(H2,11,12,15)
InChIKeyAMCHUZLEILGBLM-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.90
Rot. Bonds2

About methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate (PubChem CID 116824110) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
PubChem CID116824110
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Namemethyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
SMILESCOC(=O)c1[nH]c(=S)[nH]c1-c1sccc1C
InChIInChI=1S/C10H10N2O2S2/c1-5-3-4-16-8(5)6-7(9(13)14-2)12-10(15)11-6/h3-4H,1-2H3,(H2,11,12,15)
InChIKeyAMCHUZLEILGBLM-UHFFFAOYSA-N
XLogP2.90
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3-methylthiophen-2-yl)-1H-pyrrole-2-carboxylate
CID 141074208
methyl 5-(2-fluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 117225224
methyl 5-(2-chlorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 13290682
methyl 5-(3-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 117225207
methyl 5-(3-methylthiophen-2-yl)-1,3-oxazole-4-carboxylate
CID 91664589
methyl 5-ethyl-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 117225161
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
CID 102258239
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid
CID 116824090
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295
4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
CID 116858463
methyl 5-(3-hydroxypropyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
CID 117225305

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The IUPAC name of methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate (CID 116824110) is methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The canonical SMILES for methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate is COC(=O)c1[nH]c(=S)[nH]c1-c1sccc1C.
What is the InChIKey of methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
The InChIKey is AMCHUZLEILGBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c1-5-3-4-16-8(5)6-7(9(13)14-2)12-10(15)11-6/h3-4H,1-2H3,(H2,11,12,15).
What are the key properties of methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate?
methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate has a molecular weight of 254.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methylthiophen-2-yl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate is sourced from PubChem (CID 116824110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).