2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide

C10H10IN2OS- — CID 21176733

IUPAC2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide
SMILESCSC1=NCC(=O)N1c1ccccc1.[I-]
InChIInChI=1S/C10H10N2OS.HI/c1-14-10-11-7-9(13)12(10)8-5-3-2-4-6-8;/h2-6H,7H2,1H3;1H/p-1
InChIKeyITAIWGPJRVTORR-UHFFFAOYSA-M
MW333.17 g/mol
LogP-1.24
Rot. Bonds1

About 2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide

2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide (PubChem CID 21176733) has the molecular formula C10H10IN2OS- and a molecular weight of 333.17 g/mol. Its IUPAC name is 2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide.

Molecular Properties

Compound Name2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide
PubChem CID21176733
Molecular FormulaC10H10IN2OS-
Molecular Weight333.17 g/mol
Exact Mass332.96
IUPAC Name2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide
SMILESCSC1=NCC(=O)N1c1ccccc1.[I-]
InChIInChI=1S/C10H10N2OS.HI/c1-14-10-11-7-9(13)12(10)8-5-3-2-4-6-8;/h2-6H,7H2,1H3;1H/p-1
InChIKeyITAIWGPJRVTORR-UHFFFAOYSA-M
XLogP-1.24
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 5-1.24
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 2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide?
The IUPAC name of 2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide (CID 21176733) is 2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide.
What is the SMILES notation for 2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide?
The canonical SMILES for 2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide is CSC1=NCC(=O)N1c1ccccc1.[I-].
What is the InChIKey of 2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide?
The InChIKey is ITAIWGPJRVTORR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2OS.HI/c1-14-10-11-7-9(13)12(10)8-5-3-2-4-6-8;/h2-6H,7H2,1H3;1H/p-1.
What are the key properties of 2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide?
2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide has a molecular weight of 333.17 g/mol, XLogP of -1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-phenyl-4H-imidazol-5-one iodide is sourced from PubChem (CID 21176733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).