4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one

C11H12N2OS — CID 140999822

IUPAC4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one
SMILESCC1(c2ccccc2)N=C(CS)NC1=O
InChIInChI=1S/C11H12N2OS/c1-11(8-5-3-2-4-6-8)10(14)12-9(7-15)13-11/h2-6,15H,7H2,1H3,(H,12,13,14)
InChIKeyZQCLSEOTWNUSJH-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.36
Rot. Bonds2

About 4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one

4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one (PubChem CID 140999822) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one
PubChem CID140999822
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one
SMILESCC1(c2ccccc2)N=C(CS)NC1=O
InChIInChI=1S/C11H12N2OS/c1-11(8-5-3-2-4-6-8)10(14)12-9(7-15)13-11/h2-6,15H,7H2,1H3,(H,12,13,14)
InChIKeyZQCLSEOTWNUSJH-UHFFFAOYSA-N
XLogP1.36
TPSA41.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one?
The IUPAC name of 4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one (CID 140999822) is 4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one.
What is the SMILES notation for 4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one?
The canonical SMILES for 4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one is CC1(c2ccccc2)N=C(CS)NC1=O.
What is the InChIKey of 4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one?
The InChIKey is ZQCLSEOTWNUSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-11(8-5-3-2-4-6-8)10(14)12-9(7-15)13-11/h2-6,15H,7H2,1H3,(H,12,13,14).
What are the key properties of 4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one?
4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one has a molecular weight of 220.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-phenyl-2-(sulfanylmethyl)-1H-imidazol-5-one is sourced from PubChem (CID 140999822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).