1-(4-methoxypentanoyl)piperidine-3-carbothioamide

C12H22N2O2S — CID 113382163

IUPAC1-(4-methoxypentanoyl)piperidine-3-carbothioamide
SMILESCOC(C)CCC(=O)N1CCCC(C(N)=S)C1
InChIInChI=1S/C12H22N2O2S/c1-9(16-2)5-6-11(15)14-7-3-4-10(8-14)12(13)17/h9-10H,3-8H2,1-2H3,(H2,13,17)
InChIKeyHRBBEXQWQWHCKB-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.33
Rot. Bonds5

About 1-(4-methoxypentanoyl)piperidine-3-carbothioamide

1-(4-methoxypentanoyl)piperidine-3-carbothioamide (PubChem CID 113382163) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-(4-methoxypentanoyl)piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(4-methoxypentanoyl)piperidine-3-carbothioamide
PubChem CID113382163
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name1-(4-methoxypentanoyl)piperidine-3-carbothioamide
SMILESCOC(C)CCC(=O)N1CCCC(C(N)=S)C1
InChIInChI=1S/C12H22N2O2S/c1-9(16-2)5-6-11(15)14-7-3-4-10(8-14)12(13)17/h9-10H,3-8H2,1-2H3,(H2,13,17)
InChIKeyHRBBEXQWQWHCKB-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-1-(4-methylpentanoyl)piperidine-3-carboxylate
CID 78919532
1-[2-[4-methoxypentanoyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 120534260
1-[2-(aminomethyl)azepan-1-yl]-4-methoxypentan-1-one
CID 116640028
1-(2-cyclobutylacetyl)piperidine-3-carbothioamide
CID 103163717
3-carbamothioyl-N-ethyl-N-methylpiperidine-1-carboxamide
CID 79159569
3-[1-(4-methoxypentanoyl)pyrrolidin-3-yl]propanoic acid
CID 113382138
4-amino-1-(3-methoxypiperidin-1-yl)pentan-1-one
CID 102957567
1-(4-aminopentanoyl)-N-methylpiperidine-3-carboxamide;hydrochloride
CID 120562628
methyl 3-(3-carbamoylpiperidin-1-yl)-3-oxopropanoate
CID 134069304
(3S)-1-[4-(2-aminoethyl)-5-methylhexanoyl]piperidine-3-carboxylic acid
CID 81125711
1-(3-chloropropanoyl)piperidine-3-carboxamide
CID 16785427
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxypentanoyl)piperidine-3-carbothioamide?
The IUPAC name of 1-(4-methoxypentanoyl)piperidine-3-carbothioamide (CID 113382163) is 1-(4-methoxypentanoyl)piperidine-3-carbothioamide.
What is the SMILES notation for 1-(4-methoxypentanoyl)piperidine-3-carbothioamide?
The canonical SMILES for 1-(4-methoxypentanoyl)piperidine-3-carbothioamide is COC(C)CCC(=O)N1CCCC(C(N)=S)C1.
What is the InChIKey of 1-(4-methoxypentanoyl)piperidine-3-carbothioamide?
The InChIKey is HRBBEXQWQWHCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-9(16-2)5-6-11(15)14-7-3-4-10(8-14)12(13)17/h9-10H,3-8H2,1-2H3,(H2,13,17).
What are the key properties of 1-(4-methoxypentanoyl)piperidine-3-carbothioamide?
1-(4-methoxypentanoyl)piperidine-3-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-methoxypentanoyl)piperidine-3-carbothioamide is sourced from PubChem (CID 113382163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).