1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid

C11H14N2O3S — CID 18624683

IUPAC1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=S)NCc1ccco1
InChIInChI=1S/C11H14N2O3S/c14-10(15)9-4-1-5-13(9)11(17)12-7-8-3-2-6-16-8/h2-3,6,9H,1,4-5,7H2,(H,12,17)(H,14,15)
InChIKeyMEWFQTNZRMRRLT-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.20
Rot. Bonds3

About 1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid

1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid (PubChem CID 18624683) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid
PubChem CID18624683
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=S)NCc1ccco1
InChIInChI=1S/C11H14N2O3S/c14-10(15)9-4-1-5-13(9)11(17)12-7-8-3-2-6-16-8/h2-3,6,9H,1,4-5,7H2,(H,12,17)(H,14,15)
InChIKeyMEWFQTNZRMRRLT-UHFFFAOYSA-N
XLogP1.20
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid (CID 18624683) is 1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MEWFQTNZRMRRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c14-10(15)9-4-1-5-13(9)11(17)12-7-8-3-2-6-16-8/h2-3,6,9H,1,4-5,7H2,(H,12,17)(H,14,15).
What are the key properties of 1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid?
1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethylcarbamothioyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18624683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).