1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide

C12H22N2O2S — CID 107161082

IUPAC1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide
SMILESCOCCCC(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C12H22N2O2S/c1-12(11(13)17)5-7-14(8-6-12)10(15)4-3-9-16-2/h3-9H2,1-2H3,(H2,13,17)
InChIKeyVTIYQASCAPVAIX-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.33
Rot. Bonds5

About 1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide

1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide (PubChem CID 107161082) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide
PubChem CID107161082
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide
SMILESCOCCCC(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C12H22N2O2S/c1-12(11(13)17)5-7-14(8-6-12)10(15)4-3-9-16-2/h3-9H2,1-2H3,(H2,13,17)
InChIKeyVTIYQASCAPVAIX-UHFFFAOYSA-N
XLogP1.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyacetyl)-4-methylpiperidine-4-carbothioamide
CID 107160961
1-(3-methoxypropyl)-4-methylpiperidine-4-carbothioamide
CID 107161474
1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one
CID 107406466
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one
CID 103726993
1-(3-methoxypropanoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123434
methyl 4-carbamothioyl-4-methylpiperidine-1-carboxylate
CID 107161220
1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one
CID 174268903
methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate
CID 107161638
2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate
CID 58361427
4-methyl-1-(2-oxo-2-piperidin-1-ylethyl)piperidine-4-carbothioamide
CID 107161559
1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one
CID 91306417
4-methyl-1-(1-methylcyclopentanecarbonyl)piperidine-4-carbothioamide
CID 107161141

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide (CID 107161082) is 1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide is COCCCC(=O)N1CCC(C)(C(N)=S)CC1.
What is the InChIKey of 1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide?
The InChIKey is VTIYQASCAPVAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-12(11(13)17)5-7-14(8-6-12)10(15)4-3-9-16-2/h3-9H2,1-2H3,(H2,13,17).
What are the key properties of 1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide?
1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide has a molecular weight of 258.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).