1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide

C11H14IN2S- — CID 45108816

IUPAC1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide
SMILESCSC1=NCCN1Cc1ccccc1.[I-]
InChIInChI=1S/C11H14N2S.HI/c1-14-11-12-7-8-13(11)9-10-5-3-2-4-6-10;/h2-6H,7-9H2,1H3;1H/p-1
InChIKeyBHBRGKNFLBOXLL-UHFFFAOYSA-M
MW333.22 g/mol
LogP-0.77
Rot. Bonds2

About 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide

1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide (PubChem CID 45108816) has the molecular formula C11H14IN2S- and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide.

Molecular Properties

Compound Name1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide
PubChem CID45108816
Molecular FormulaC11H14IN2S-
Molecular Weight333.22 g/mol
Exact Mass332.99
IUPAC Name1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide
SMILESCSC1=NCCN1Cc1ccccc1.[I-]
InChIInChI=1S/C11H14N2S.HI/c1-14-11-12-7-8-13(11)9-10-5-3-2-4-6-10;/h2-6H,7-9H2,1H3;1H/p-1
InChIKeyBHBRGKNFLBOXLL-UHFFFAOYSA-M
XLogP-0.77
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide?
The IUPAC name of 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide (CID 45108816) is 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide.
What is the SMILES notation for 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide?
The canonical SMILES for 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide is CSC1=NCCN1Cc1ccccc1.[I-].
What is the InChIKey of 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide?
The InChIKey is BHBRGKNFLBOXLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N2S.HI/c1-14-11-12-7-8-13(11)9-10-5-3-2-4-6-10;/h2-6H,7-9H2,1H3;1H/p-1.
What are the key properties of 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide?
1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide has a molecular weight of 333.22 g/mol, XLogP of -0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide is sourced from PubChem (CID 45108816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).