4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid

C13H22N2O3S — CID 82905186

IUPAC4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC1CCCCC1NC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-9-4-2-3-5-10(9)14-13(18)15-6-7-19-8-11(15)12(16)17/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyCKLOUNROXCYGNC-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.78
Rot. Bonds2

About 4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905186) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82905186
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC1CCCCC1NC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-9-4-2-3-5-10(9)14-13(18)15-6-7-19-8-11(15)12(16)17/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyCKLOUNROXCYGNC-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66421388
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
4-[(2-propylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114111525
4-(2-methylcyclopentanecarbonyl)thiomorpholine-3-carboxylic acid
CID 107175886
(2R,4R)-4-hydroxy-1-[(2-methylcycloheptyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79013678
4-[(1,1-dioxothian-4-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904143
2-methyl-1-[(2-methylcyclopentyl)carbamoyl]piperidine-4-carboxylic acid
CID 106744292
1-[(2-methylcycloheptyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438930
4-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]thiomorpholine-3-carboxylic acid
CID 82902215
N-cyclohexyl-3-methylthiomorpholine-4-carboxamide
CID 115642098
1-[(2,4-dimethylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63998601
4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906238

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82905186) is 4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid is CC1CCCCC1NC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is CKLOUNROXCYGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9-4-2-3-5-10(9)14-13(18)15-6-7-19-8-11(15)12(16)17/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylcyclohexyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).