1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide

C12H20N2O2S — CID 79758803

IUPAC1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide
SMILESCC1OCCC1C(=O)N1CCCC(C(N)=S)C1
InChIInChI=1S/C12H20N2O2S/c1-8-10(4-6-16-8)12(15)14-5-2-3-9(7-14)11(13)17/h8-10H,2-7H2,1H3,(H2,13,17)
InChIKeyZLXMPSCFWDTVFO-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.94
Rot. Bonds2

About 1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide

1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide (PubChem CID 79758803) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide
PubChem CID79758803
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide
SMILESCC1OCCC1C(=O)N1CCCC(C(N)=S)C1
InChIInChI=1S/C12H20N2O2S/c1-8-10(4-6-16-8)12(15)14-5-2-3-9(7-14)11(13)17/h8-10H,2-7H2,1H3,(H2,13,17)
InChIKeyZLXMPSCFWDTVFO-UHFFFAOYSA-N
XLogP0.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.94
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

(3-bromopiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
CID 80660660
1-(2-methyloxolane-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 79750690
1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine-3-carbothioamide
CID 66478043
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 79760320
[2-(1-aminoethyl)morpholin-4-yl]-(2-methyloxolan-3-yl)methanone
CID 115315098
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 79758718
2-[4-(2-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide
CID 79758126
(3-hydroxy-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
CID 103900749
(2-methyloxolan-3-yl)-morpholin-4-ylmethanone
CID 79759463
(3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
CID 102962350
1-(adamantane-2-carbonyl)piperidine-3-carbothioamide
CID 81100539
(3-hydroxy-3-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
CID 115885938

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide?
The IUPAC name of 1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide (CID 79758803) is 1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide.
What is the SMILES notation for 1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide?
The canonical SMILES for 1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide is CC1OCCC1C(=O)N1CCCC(C(N)=S)C1.
What is the InChIKey of 1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide?
The InChIKey is ZLXMPSCFWDTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8-10(4-6-16-8)12(15)14-5-2-3-9(7-14)11(13)17/h8-10H,2-7H2,1H3,(H2,13,17).
What are the key properties of 1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide?
1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide has a molecular weight of 256.37 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide is sourced from PubChem (CID 79758803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).