2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid

C6H10N2O2S — CID 19581403

IUPAC2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid
SMILESC=CC/N=C(/N)SCC(=O)O
InChIInChI=1S/C6H10N2O2S/c1-2-3-8-6(7)11-4-5(9)10/h2H,1,3-4H2,(H2,7,8)(H,9,10)
InChIKeyHAEKMURZMHAFSG-UHFFFAOYSA-N
MW174.23 g/mol
LogP0.30
Rot. Bonds4

About 2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid

2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid (PubChem CID 19581403) has the molecular formula C6H10N2O2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid
PubChem CID19581403
Molecular FormulaC6H10N2O2S
Molecular Weight174.23 g/mol
Exact Mass174.05
IUPAC Name2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid
SMILESC=CC/N=C(/N)SCC(=O)O
InChIInChI=1S/C6H10N2O2S/c1-2-3-8-6(7)11-4-5(9)10/h2H,1,3-4H2,(H2,7,8)(H,9,10)
InChIKeyHAEKMURZMHAFSG-UHFFFAOYSA-N
XLogP0.30
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 50.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid?
The IUPAC name of 2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid (CID 19581403) is 2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid.
What is the SMILES notation for 2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid?
The canonical SMILES for 2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid is C=CC/N=C(/N)SCC(=O)O.
What is the InChIKey of 2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid?
The InChIKey is HAEKMURZMHAFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-2-3-8-6(7)11-4-5(9)10/h2H,1,3-4H2,(H2,7,8)(H,9,10).
What are the key properties of 2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid?
2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid has a molecular weight of 174.23 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-prop-2-enylcarbamimidoyl)sulfanylacetic acid is sourced from PubChem (CID 19581403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).