2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid

C7H14N2O3S — CID 110495264

IUPAC2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid
SMILESCNC(=S)NCCOC(C)C(=O)O
InChIInChI=1S/C7H14N2O3S/c1-5(6(10)11)12-4-3-9-7(13)8-2/h5H,3-4H2,1-2H3,(H,10,11)(H2,8,9,13)
InChIKeyFOLTYIPWCCDEOB-UHFFFAOYSA-N
MW206.27 g/mol
LogP-0.43
Rot. Bonds5

About 2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid

2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid (PubChem CID 110495264) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid
PubChem CID110495264
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Name2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid
SMILESCNC(=S)NCCOC(C)C(=O)O
InChIInChI=1S/C7H14N2O3S/c1-5(6(10)11)12-4-3-9-7(13)8-2/h5H,3-4H2,1-2H3,(H,10,11)(H2,8,9,13)
InChIKeyFOLTYIPWCCDEOB-UHFFFAOYSA-N
XLogP-0.43
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid?
The IUPAC name of 2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid (CID 110495264) is 2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid?
The canonical SMILES for 2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid is CNC(=S)NCCOC(C)C(=O)O.
What is the InChIKey of 2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid?
The InChIKey is FOLTYIPWCCDEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S/c1-5(6(10)11)12-4-3-9-7(13)8-2/h5H,3-4H2,1-2H3,(H,10,11)(H2,8,9,13).
What are the key properties of 2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid?
2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid has a molecular weight of 206.27 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylcarbamothioylamino)ethoxy]propanoic acid is sourced from PubChem (CID 110495264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).