1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide

C11H11N2S- — CID 176588779

IUPAC1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide
SMILESCSc1ccccc1-c1[c-]ncn1C
InChIInChI=1S/C11H11N2S/c1-13-8-12-7-10(13)9-5-3-4-6-11(9)14-2/h3-6,8H,1-2H3/q-1
InChIKeyWBHAKAHQAJDUNN-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.61
Rot. Bonds2

About 1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide

1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide (PubChem CID 176588779) has the molecular formula C11H11N2S- and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide.

Molecular Properties

Compound Name1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide
PubChem CID176588779
Molecular FormulaC11H11N2S-
Molecular Weight203.29 g/mol
Exact Mass203.06
IUPAC Name1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide
SMILESCSc1ccccc1-c1[c-]ncn1C
InChIInChI=1S/C11H11N2S/c1-13-8-12-7-10(13)9-5-3-4-6-11(9)14-2/h3-6,8H,1-2H3/q-1
InChIKeyWBHAKAHQAJDUNN-UHFFFAOYSA-N
XLogP2.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide?
The IUPAC name of 1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide (CID 176588779) is 1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide.
What is the SMILES notation for 1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide?
The canonical SMILES for 1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide is CSc1ccccc1-c1[c-]ncn1C.
What is the InChIKey of 1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide?
The InChIKey is WBHAKAHQAJDUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2S/c1-13-8-12-7-10(13)9-5-3-4-6-11(9)14-2/h3-6,8H,1-2H3/q-1.
What are the key properties of 1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide?
1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide has a molecular weight of 203.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methylsulfanylphenyl)-4H-imidazol-4-ide is sourced from PubChem (CID 176588779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).