4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid

C11H20N2O3S — CID 82904060

IUPAC4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCCN(C(=O)N1CCSCC1C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O3S/c1-4-12(8(2)3)11(16)13-5-6-17-7-9(13)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyCFYYYGADVXEPJE-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.34
Rot. Bonds3

About 4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904060) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904060
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCCN(C(=O)N1CCSCC1C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O3S/c1-4-12(8(2)3)11(16)13-5-6-17-7-9(13)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyCFYYYGADVXEPJE-UHFFFAOYSA-N
XLogP1.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904966
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904813
4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906661
(4R)-3-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54995462
4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904711
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82906431
4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904884
4-[(2R)-2-aminopentanoyl]thiomorpholine-3-carboxylic acid
CID 107570416
4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905204

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82904060) is 4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid is CCN(C(=O)N1CCSCC1C(=O)O)C(C)C.
What is the InChIKey of 4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is CFYYYGADVXEPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-4-12(8(2)3)11(16)13-5-6-17-7-9(13)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 260.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).