2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid

C6H12N2O2S — CID 131230231

IUPAC2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid
SMILESCC(C)/N=C(/N)SCC(=O)O
InChIInChI=1S/C6H12N2O2S/c1-4(2)8-6(7)11-3-5(9)10/h4H,3H2,1-2H3,(H2,7,8)(H,9,10)
InChIKeyRAAFKEMFEXKFIJ-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.53
Rot. Bonds3

About 2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid

2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid (PubChem CID 131230231) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid
PubChem CID131230231
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid
SMILESCC(C)/N=C(/N)SCC(=O)O
InChIInChI=1S/C6H12N2O2S/c1-4(2)8-6(7)11-3-5(9)10/h4H,3H2,1-2H3,(H2,7,8)(H,9,10)
InChIKeyRAAFKEMFEXKFIJ-UHFFFAOYSA-N
XLogP0.53
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.53
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 2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid?
The IUPAC name of 2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid (CID 131230231) is 2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid.
What is the SMILES notation for 2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid?
The canonical SMILES for 2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid is CC(C)/N=C(/N)SCC(=O)O.
What is the InChIKey of 2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid?
The InChIKey is RAAFKEMFEXKFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-4(2)8-6(7)11-3-5(9)10/h4H,3H2,1-2H3,(H2,7,8)(H,9,10).
What are the key properties of 2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid?
2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid has a molecular weight of 176.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-propan-2-ylcarbamimidoyl)sulfanylacetic acid is sourced from PubChem (CID 131230231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).