4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid

C10H14N2O3S — CID 114418393

IUPAC4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESC#CC(C)NC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-3-7(2)11-10(15)12-4-5-16-6-8(12)9(13)14/h1,7-8H,4-6H2,2H3,(H,11,15)(H,13,14)
InChIKeyRLLBIMHIIVFNER-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.22
Rot. Bonds2

About 4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid

4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid (PubChem CID 114418393) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid
PubChem CID114418393
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESC#CC(C)NC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-3-7(2)11-10(15)12-4-5-16-6-8(12)9(13)14/h1,7-8H,4-6H2,2H3,(H,11,15)(H,13,14)
InChIKeyRLLBIMHIIVFNER-UHFFFAOYSA-N
XLogP0.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114418303
4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82906431
4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904549
4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 104763755
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904722
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 116644822
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904463
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905186
4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906756

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid (CID 114418393) is 4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid is C#CC(C)NC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is RLLBIMHIIVFNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-7(2)11-10(15)12-4-5-16-6-8(12)9(13)14/h1,7-8H,4-6H2,2H3,(H,11,15)(H,13,14).
What are the key properties of 4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid?
4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 114418393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).