4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide

C13H26N2OS — CID 106586975

IUPAC4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide
SMILESCOCC1CCCN(CCC(C)(C)C(N)=S)C1
InChIInChI=1S/C13H26N2OS/c1-13(2,12(14)17)6-8-15-7-4-5-11(9-15)10-16-3/h11H,4-10H2,1-3H3,(H2,14,17)
InChIKeyHPADRMNKSROMHE-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.05
Rot. Bonds6

About 4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide

4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide (PubChem CID 106586975) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide
PubChem CID106586975
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide
SMILESCOCC1CCCN(CCC(C)(C)C(N)=S)C1
InChIInChI=1S/C13H26N2OS/c1-13(2,12(14)17)6-8-15-7-4-5-11(9-15)10-16-3/h11H,4-10H2,1-3H3,(H2,14,17)
InChIKeyHPADRMNKSROMHE-UHFFFAOYSA-N
XLogP2.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(methoxymethyl)piperidin-1-yl]-2-methylpentan-2-amine
CID 106587473
1-[2-[3-(methoxymethyl)piperidin-1-yl]ethyl]-1,4-diazepane
CID 106587374
4-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 106588596
2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide
CID 79174883
5-(4-ethylazepan-1-yl)-2,2-dimethylpentanethioamide
CID 65259797
N'-hydroxy-4-[3-(methoxymethyl)piperidin-1-yl]butanimidamide
CID 106587066
6-[3-(methoxymethyl)piperidin-1-yl]hexan-1-amine
CID 106587405
3-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylpropan-1-amine
CID 106587324
5-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propylamino)pentanamide
CID 106588668
4-[3-(methoxymethyl)piperidin-1-yl]butanehydrazide
CID 106589698
2-ethyl-5-[3-(methoxymethyl)piperidin-1-yl]-2-(methylamino)pentan-1-ol
CID 106809961
1-(3-bromopropyl)-3-(methoxymethyl)piperidine
CID 106588360

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide?
The IUPAC name of 4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide (CID 106586975) is 4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide is COCC1CCCN(CCC(C)(C)C(N)=S)C1.
What is the InChIKey of 4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide?
The InChIKey is HPADRMNKSROMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-13(2,12(14)17)6-8-15-7-4-5-11(9-15)10-16-3/h11H,4-10H2,1-3H3,(H2,14,17).
What are the key properties of 4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide?
4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide has a molecular weight of 258.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)piperidin-1-yl]-2,2-dimethylbutanethioamide is sourced from PubChem (CID 106586975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).