S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate

C11H18N2O3S — CID 131968644

IUPACS-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
SMILESCCSC(=O)C1CCCN1C(=O)C(C)NC=O
InChIInChI=1S/C11H18N2O3S/c1-3-17-11(16)9-5-4-6-13(9)10(15)8(2)12-7-14/h7-9H,3-6H2,1-2H3,(H,12,14)
InChIKeyOUCCEAOHAQGVET-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.39
Rot. Bonds5

About S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate

S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate (PubChem CID 131968644) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
PubChem CID131968644
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC NameS-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
SMILESCCSC(=O)C1CCCN1C(=O)C(C)NC=O
InChIInChI=1S/C11H18N2O3S/c1-3-17-11(16)9-5-4-6-13(9)10(15)8(2)12-7-14/h7-9H,3-6H2,1-2H3,(H,12,14)
InChIKeyOUCCEAOHAQGVET-UHFFFAOYSA-N
XLogP0.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
CID 131968730
S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
CID 12968644
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
(2S)-1-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54069364
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330
2-methyl-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-1-one
CID 121371179
potassium (2S)-1-[(2S)-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 23715032
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70042341
ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
(2S)-1-[2-(2-aminopropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 70044790
prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate
CID 134442983
N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
CID 144634307

Frequently Asked Questions

What is the IUPAC name of S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate?
The IUPAC name of S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate (CID 131968644) is S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate?
The canonical SMILES for S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate is CCSC(=O)C1CCCN1C(=O)C(C)NC=O.
What is the InChIKey of S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate?
The InChIKey is OUCCEAOHAQGVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-17-11(16)9-5-4-6-13(9)10(15)8(2)12-7-14/h7-9H,3-6H2,1-2H3,(H,12,14).
What are the key properties of S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate?
S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate has a molecular weight of 258.34 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 131968644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).