1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde

C12H11FN2OS — CID 118905997

IUPAC1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde
SMILESCSc1cnc(C=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C12H11FN2OS/c1-17-12-6-14-11(8-16)15(12)7-9-2-4-10(13)5-3-9/h2-6,8H,7H2,1H3
InChIKeyRMGJQQJYPURSPA-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.60
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde

1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde (PubChem CID 118905997) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde
PubChem CID118905997
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde
SMILESCSc1cnc(C=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C12H11FN2OS/c1-17-12-6-14-11(8-16)15(12)7-9-2-4-10(13)5-3-9/h2-6,8H,7H2,1H3
InChIKeyRMGJQQJYPURSPA-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde (CID 118905997) is 1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde is CSc1cnc(C=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde?
The InChIKey is RMGJQQJYPURSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-17-12-6-14-11(8-16)15(12)7-9-2-4-10(13)5-3-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde?
1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde has a molecular weight of 250.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-methylsulfanylimidazole-2-carbaldehyde is sourced from PubChem (CID 118905997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).