5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C10H9BrN2OS — CID 105404308

IUPAC5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(C2NC(=S)NC2=O)cc1Br
InChIInChI=1S/C10H9BrN2OS/c1-5-2-3-6(4-7(5)11)8-9(14)13-10(15)12-8/h2-4,8H,1H3,(H2,12,13,14,15)
InChIKeyNAJXMURGAWIWDE-UHFFFAOYSA-N
MW285.17 g/mol
LogP1.80
Rot. Bonds1

About 5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one

5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 105404308) has the molecular formula C10H9BrN2OS and a molecular weight of 285.17 g/mol. Its IUPAC name is 5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID105404308
Molecular FormulaC10H9BrN2OS
Molecular Weight285.17 g/mol
Exact Mass283.96
IUPAC Name5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(C2NC(=S)NC2=O)cc1Br
InChIInChI=1S/C10H9BrN2OS/c1-5-2-3-6(4-7(5)11)8-9(14)13-10(15)12-8/h2-4,8H,1H3,(H2,12,13,14,15)
InChIKeyNAJXMURGAWIWDE-UHFFFAOYSA-N
XLogP1.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 105404308) is 5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1ccc(C2NC(=S)NC2=O)cc1Br.
What is the InChIKey of 5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NAJXMURGAWIWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS/c1-5-2-3-6(4-7(5)11)8-9(14)13-10(15)12-8/h2-4,8H,1H3,(H2,12,13,14,15).
What are the key properties of 5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 285.17 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 105404308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).