2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid

C12H12N4O3S — CID 3535600

IUPAC2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid
SMILESCN1C(=O)C(/N=N/c2ccccc2C(=O)O)N(C)C1=S
InChIInChI=1S/C12H12N4O3S/c1-15-9(10(17)16(2)12(15)20)14-13-8-6-4-3-5-7(8)11(18)19/h3-6,9H,1-2H3,(H,18,19)/b14-13+
InChIKeyUIBCKVKPIRZEOF-BUHFOSPRSA-N
MW292.32 g/mol
LogP1.48
Rot. Bonds3

About 2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid

2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid (PubChem CID 3535600) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid
PubChem CID3535600
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid
SMILESCN1C(=O)C(/N=N/c2ccccc2C(=O)O)N(C)C1=S
InChIInChI=1S/C12H12N4O3S/c1-15-9(10(17)16(2)12(15)20)14-13-8-6-4-3-5-7(8)11(18)19/h3-6,9H,1-2H3,(H,18,19)/b14-13+
InChIKeyUIBCKVKPIRZEOF-BUHFOSPRSA-N
XLogP1.48
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid?
The IUPAC name of 2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid (CID 3535600) is 2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid is CN1C(=O)C(/N=N/c2ccccc2C(=O)O)N(C)C1=S.
What is the InChIKey of 2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid?
The InChIKey is UIBCKVKPIRZEOF-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-15-9(10(17)16(2)12(15)20)14-13-8-6-4-3-5-7(8)11(18)19/h3-6,9H,1-2H3,(H,18,19)/b14-13+.
What are the key properties of 2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid?
2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid has a molecular weight of 292.32 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)diazenyl]benzoic acid is sourced from PubChem (CID 3535600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).