3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid

C11H20N2O3S — CID 63957698

IUPAC3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCSCCNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-17-6-5-12-11(16)13-9-4-2-3-8(7-9)10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZXTOACLWGCXLRY-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.29
Rot. Bonds5

About 3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid

3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 63957698) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID63957698
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCSCCNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-17-6-5-12-11(16)13-9-4-2-3-8(7-9)10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyZXTOACLWGCXLRY-UHFFFAOYSA-N
XLogP1.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 63957698) is 3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid is CSCCNC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZXTOACLWGCXLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-17-6-5-12-11(16)13-9-4-2-3-8(7-9)10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid?
3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 260.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63957698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).