4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide

C13H24N2OS — CID 107161634

IUPAC4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(CC2CCOCC2)CC1
InChIInChI=1S/C13H24N2OS/c1-13(12(14)17)4-6-15(7-5-13)10-11-2-8-16-9-3-11/h11H,2-10H2,1H3,(H2,14,17)
InChIKeyLNDKOKZBUZYILL-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.80
Rot. Bonds3

About 4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide

4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide (PubChem CID 107161634) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide
PubChem CID107161634
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(CC2CCOCC2)CC1
InChIInChI=1S/C13H24N2OS/c1-13(12(14)17)4-6-15(7-5-13)10-11-2-8-16-9-3-11/h11H,2-10H2,1H3,(H2,14,17)
InChIKeyLNDKOKZBUZYILL-UHFFFAOYSA-N
XLogP1.80
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.80
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

1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 67032986
1-(cyclopropylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 63124521
4-(oxan-4-ylmethyl)morpholine
CID 122244931
1-(cyclopropylmethyl)-4-methylpiperidin-4-ol
CID 114286475
N,4-dimethyl-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 115303950
1-(2-hydroxypropyl)-4-methylpiperidine-4-carbothioamide
CID 107161389
1-(3-hydroxypropyl)-4-methylpiperidine-4-carbothioamide
CID 107161621
7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane
CID 131142357
4-methyl-1-(oxan-3-yl)piperidine-4-carbothioamide
CID 107161415
1-(cyclopropylmethyl)-4-ethoxy-N'-hydroxypiperidine-4-carboximidamide
CID 114284287
4-methyl-1-morpholin-4-ylsulfonylpiperidine-4-carbothioamide
CID 107161272
3,3-dimethyl-1-(oxan-4-ylmethyl)piperidin-4-amine
CID 120774849

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide?
The IUPAC name of 4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide (CID 107161634) is 4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide.
What is the SMILES notation for 4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide?
The canonical SMILES for 4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide is CC1(C(N)=S)CCN(CC2CCOCC2)CC1.
What is the InChIKey of 4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide?
The InChIKey is LNDKOKZBUZYILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-13(12(14)17)4-6-15(7-5-13)10-11-2-8-16-9-3-11/h11H,2-10H2,1H3,(H2,14,17).
What are the key properties of 4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide?
4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide has a molecular weight of 256.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carbothioamide is sourced from PubChem (CID 107161634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).