5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid

C12H16N2O4S — CID 114187955

IUPAC5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid
SMILESC=CCSCCNC(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H16N2O4S/c1-2-6-19-7-5-13-12(17)14-8-9-3-4-10(18-9)11(15)16/h2-4H,1,5-8H2,(H,15,16)(H2,13,14,17)
InChIKeyZCZLSIYKXJDZJD-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.70
Rot. Bonds8

About 5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid

5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid (PubChem CID 114187955) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid
PubChem CID114187955
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid
SMILESC=CCSCCNC(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H16N2O4S/c1-2-6-19-7-5-13-12(17)14-8-9-3-4-10(18-9)11(15)16/h2-4H,1,5-8H2,(H,15,16)(H2,13,14,17)
InChIKeyZCZLSIYKXJDZJD-UHFFFAOYSA-N
XLogP1.70
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid (CID 114187955) is 5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid is C=CCSCCNC(=O)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid?
The InChIKey is ZCZLSIYKXJDZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-2-6-19-7-5-13-12(17)14-8-9-3-4-10(18-9)11(15)16/h2-4H,1,5-8H2,(H,15,16)(H2,13,14,17).
What are the key properties of 5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid?
5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-prop-2-enylsulfanylethylcarbamoylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 114187955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).