3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid

C5H10N2O2S — CID 10559895

IUPAC3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid
SMILESC/N=C(\N)SCCC(=O)O
InChIInChI=1S/C5H10N2O2S/c1-7-5(6)10-3-2-4(8)9/h2-3H2,1H3,(H2,6,7)(H,8,9)
InChIKeyQETAIGUMYQMEEU-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.14
Rot. Bonds3

About 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid

3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid (PubChem CID 10559895) has the molecular formula C5H10N2O2S and a molecular weight of 162.21 g/mol. Its IUPAC name is 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid
PubChem CID10559895
Molecular FormulaC5H10N2O2S
Molecular Weight162.21 g/mol
Exact Mass162.05
IUPAC Name3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid
SMILESC/N=C(\N)SCCC(=O)O
InChIInChI=1S/C5H10N2O2S/c1-7-5(6)10-3-2-4(8)9/h2-3H2,1H3,(H2,6,7)(H,8,9)
InChIKeyQETAIGUMYQMEEU-UHFFFAOYSA-N
XLogP0.14
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid?
The IUPAC name of 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid (CID 10559895) is 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid is C/N=C(\N)SCCC(=O)O.
What is the InChIKey of 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid?
The InChIKey is QETAIGUMYQMEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S/c1-7-5(6)10-3-2-4(8)9/h2-3H2,1H3,(H2,6,7)(H,8,9).
What are the key properties of 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid?
3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid has a molecular weight of 162.21 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-methylcarbamimidoyl)sulfanylpropanoic acid is sourced from PubChem (CID 10559895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).