2-(benzenecarbonothioylamino)propanoic acid

C10H11NO2S — CID 5097864

IUPAC2-(benzenecarbonothioylamino)propanoic acid
SMILESCC(NC(=S)c1ccccc1)C(=O)O
InChIInChI=1S/C10H11NO2S/c1-7(10(12)13)11-9(14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)(H,12,13)
InChIKeyAOJKAGLIOPXBSP-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.42
Rot. Bonds3

About 2-(benzenecarbonothioylamino)propanoic acid

2-(benzenecarbonothioylamino)propanoic acid (PubChem CID 5097864) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(benzenecarbonothioylamino)propanoic acid.

Molecular Properties

Compound Name2-(benzenecarbonothioylamino)propanoic acid
PubChem CID5097864
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-(benzenecarbonothioylamino)propanoic acid
SMILESCC(NC(=S)c1ccccc1)C(=O)O
InChIInChI=1S/C10H11NO2S/c1-7(10(12)13)11-9(14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)(H,12,13)
InChIKeyAOJKAGLIOPXBSP-UHFFFAOYSA-N
XLogP1.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.42
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 2-(benzenecarbonothioylamino)propanoic acid?
The IUPAC name of 2-(benzenecarbonothioylamino)propanoic acid (CID 5097864) is 2-(benzenecarbonothioylamino)propanoic acid.
What is the SMILES notation for 2-(benzenecarbonothioylamino)propanoic acid?
The canonical SMILES for 2-(benzenecarbonothioylamino)propanoic acid is CC(NC(=S)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzenecarbonothioylamino)propanoic acid?
The InChIKey is AOJKAGLIOPXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-7(10(12)13)11-9(14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)(H,12,13).
What are the key properties of 2-(benzenecarbonothioylamino)propanoic acid?
2-(benzenecarbonothioylamino)propanoic acid has a molecular weight of 209.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarbonothioylamino)propanoic acid is sourced from PubChem (CID 5097864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).