4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid

C11H16N2O3S — CID 116644822

IUPAC4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESCC#CCCNC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-2-3-4-5-12-11(16)13-6-7-17-8-9(13)10(14)15/h9H,4-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyLZSNYTCTYMYUPW-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.61
Rot. Bonds3

About 4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid

4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid (PubChem CID 116644822) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
PubChem CID116644822
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESCC#CCCNC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-2-3-4-5-12-11(16)13-6-7-17-8-9(13)10(14)15/h9H,4-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyLZSNYTCTYMYUPW-UHFFFAOYSA-N
XLogP0.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 104763755
2-methyl-3-(pent-3-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 116644735
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904463
4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82906431
4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906238
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905950
4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906360
4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 114418393
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955
4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905520

Frequently Asked Questions

What is the IUPAC name of 4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid (CID 116644822) is 4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid is CC#CCCNC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is LZSNYTCTYMYUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-3-4-5-12-11(16)13-6-7-17-8-9(13)10(14)15/h9H,4-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid?
4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 116644822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).