4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid

C11H20N2O3S2 — CID 114237830

IUPAC4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCSCCCN(C)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H20N2O3S2/c1-12(4-3-6-17-2)11(16)13-5-7-18-8-9(13)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyQTZMHPBTEKOCNZ-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.29
Rot. Bonds5

About 4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 114237830) has the molecular formula C11H20N2O3S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID114237830
Molecular FormulaC11H20N2O3S2
Molecular Weight292.43 g/mol
Exact Mass292.09
IUPAC Name4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCSCCCN(C)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H20N2O3S2/c1-12(4-3-6-17-2)11(16)13-5-7-18-8-9(13)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyQTZMHPBTEKOCNZ-UHFFFAOYSA-N
XLogP1.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 114237781
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
4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904966
4-[2-methoxyethyl(3-methoxypropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902111
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904711
4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905115
4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905204
4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905731
2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 114237788

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 114237830) is 4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid is CSCCCN(C)C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is QTZMHPBTEKOCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S2/c1-12(4-3-6-17-2)11(16)13-5-7-18-8-9(13)10(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 292.43 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 114237830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).