3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid

C13H16N2O3S — CID 11265978

IUPAC3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid
SMILESCC(=O)/C(=N\Nc1ccc(C)cc1)SCCC(=O)O
InChIInChI=1S/C13H16N2O3S/c1-9-3-5-11(6-4-9)14-15-13(10(2)16)19-8-7-12(17)18/h3-6,14H,7-8H2,1-2H3,(H,17,18)/b15-13+
InChIKeyXGSRZWDXLSBMCK-FYWRMAATSA-N
MW280.35 g/mol
LogP2.52
Rot. Bonds6

About 3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid

3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid (PubChem CID 11265978) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid
PubChem CID11265978
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid
SMILESCC(=O)/C(=N\Nc1ccc(C)cc1)SCCC(=O)O
InChIInChI=1S/C13H16N2O3S/c1-9-3-5-11(6-4-9)14-15-13(10(2)16)19-8-7-12(17)18/h3-6,14H,7-8H2,1-2H3,(H,17,18)/b15-13+
InChIKeyXGSRZWDXLSBMCK-FYWRMAATSA-N
XLogP2.52
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid (CID 11265978) is 3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid is CC(=O)/C(=N\Nc1ccc(C)cc1)SCCC(=O)O.
What is the InChIKey of 3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid?
The InChIKey is XGSRZWDXLSBMCK-FYWRMAATSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-3-5-11(6-4-9)14-15-13(10(2)16)19-8-7-12(17)18/h3-6,14H,7-8H2,1-2H3,(H,17,18)/b15-13+.
What are the key properties of 3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid?
3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylpropanoic acid is sourced from PubChem (CID 11265978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).