4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid

C15H26N2O3S — CID 82905731

IUPAC4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCN(C(=O)N1CCSCC1C(=O)O)C1CCC(C)(C)CC1
InChIInChI=1S/C15H26N2O3S/c1-15(2)6-4-11(5-7-15)16(3)14(20)17-8-9-21-10-12(17)13(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKeyMBJDRQRCMJWIEL-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.51
Rot. Bonds2

About 4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid

4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905731) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82905731
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCN(C(=O)N1CCSCC1C(=O)O)C1CCC(C)(C)CC1
InChIInChI=1S/C15H26N2O3S/c1-15(2)6-4-11(5-7-15)16(3)14(20)17-8-9-21-10-12(17)13(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKeyMBJDRQRCMJWIEL-UHFFFAOYSA-N
XLogP2.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904711
(4R)-3-[cyclobutyl(methyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104873601
1-[methyl(thiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61199868
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904813
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901567
4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906661
4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114237830
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905204
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid (CID 82905731) is 4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid is CN(C(=O)N1CCSCC1C(=O)O)C1CCC(C)(C)CC1.
What is the InChIKey of 4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is MBJDRQRCMJWIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-15(2)6-4-11(5-7-15)16(3)14(20)17-8-9-21-10-12(17)13(18)19/h11-12H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid?
4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 314.45 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylcyclohexyl)-methylcarbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).