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

C10H16N2O3S — CID 131968730

IUPACS-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
SMILESCSC(=O)C1CCCN1C(=O)C(C)NC=O
InChIInChI=1S/C10H16N2O3S/c1-7(11-6-13)9(14)12-5-3-4-8(12)10(15)16-2/h6-8H,3-5H2,1-2H3,(H,11,13)
InChIKeyGKGXHFPEYHCBMY-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.00
Rot. Bonds4

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

S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate (PubChem CID 131968730) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
PubChem CID131968730
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC NameS-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
SMILESCSC(=O)C1CCCN1C(=O)C(C)NC=O
InChIInChI=1S/C10H16N2O3S/c1-7(11-6-13)9(14)12-5-3-4-8(12)10(15)16-2/h6-8H,3-5H2,1-2H3,(H,11,13)
InChIKeyGKGXHFPEYHCBMY-UHFFFAOYSA-N
XLogP0.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.00
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-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
CID 131968644
(2S)-1-[2-(2-aminopropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 70044790
N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
CID 144634307
(2S)-1-[(2S)-2-hydroxypropanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 14607704
S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
CID 12968644
(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137826
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
(2S)-1-[(2S)-2-cyclohexyl-2-formamidoacetyl]pyrrolidine-2-carboxylic acid
CID 88885614
1-(2,3-dihydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 56605024
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033

Frequently Asked Questions

What is the IUPAC name of S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate?
The IUPAC name of S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate (CID 131968730) is S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate?
The canonical SMILES for S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate is CSC(=O)C1CCCN1C(=O)C(C)NC=O.
What is the InChIKey of S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate?
The InChIKey is GKGXHFPEYHCBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7(11-6-13)9(14)12-5-3-4-8(12)10(15)16-2/h6-8H,3-5H2,1-2H3,(H,11,13).
What are the key properties of S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate?
S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate has a molecular weight of 244.32 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 131968730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).