2-(3-phenylpropanethioylamino)acetic acid

C11H13NO2S — CID 44588483

IUPAC2-(3-phenylpropanethioylamino)acetic acid
SMILESO=C(O)CNC(=S)CCc1ccccc1
InChIInChI=1S/C11H13NO2S/c13-11(14)8-12-10(15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14)
InChIKeyXAVGQUQVSIOLOU-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.62
Rot. Bonds5

About 2-(3-phenylpropanethioylamino)acetic acid

2-(3-phenylpropanethioylamino)acetic acid (PubChem CID 44588483) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(3-phenylpropanethioylamino)acetic acid.

Molecular Properties

Compound Name2-(3-phenylpropanethioylamino)acetic acid
PubChem CID44588483
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-(3-phenylpropanethioylamino)acetic acid
SMILESO=C(O)CNC(=S)CCc1ccccc1
InChIInChI=1S/C11H13NO2S/c13-11(14)8-12-10(15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14)
InChIKeyXAVGQUQVSIOLOU-UHFFFAOYSA-N
XLogP1.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.62
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-(3-phenylpropanethioylamino)acetic acid?
The IUPAC name of 2-(3-phenylpropanethioylamino)acetic acid (CID 44588483) is 2-(3-phenylpropanethioylamino)acetic acid.
What is the SMILES notation for 2-(3-phenylpropanethioylamino)acetic acid?
The canonical SMILES for 2-(3-phenylpropanethioylamino)acetic acid is O=C(O)CNC(=S)CCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropanethioylamino)acetic acid?
The InChIKey is XAVGQUQVSIOLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-11(14)8-12-10(15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14).
What are the key properties of 2-(3-phenylpropanethioylamino)acetic acid?
2-(3-phenylpropanethioylamino)acetic acid has a molecular weight of 223.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropanethioylamino)acetic acid is sourced from PubChem (CID 44588483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).