1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide

C13H22N2O2S — CID 80588872

IUPAC1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide
SMILESCCOC1CCCN(C(=O)C2(C(N)=S)CCC2)C1
InChIInChI=1S/C13H22N2O2S/c1-2-17-10-5-3-8-15(9-10)12(16)13(11(14)18)6-4-7-13/h10H,2-9H2,1H3,(H2,14,18)
InChIKeyORCLBYDJDKZDPJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.47
Rot. Bonds4

About 1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide

1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide (PubChem CID 80588872) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide
PubChem CID80588872
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide
SMILESCCOC1CCCN(C(=O)C2(C(N)=S)CCC2)C1
InChIInChI=1S/C13H22N2O2S/c1-2-17-10-5-3-8-15(9-10)12(16)13(11(14)18)6-4-7-13/h10H,2-9H2,1H3,(H2,14,18)
InChIKeyORCLBYDJDKZDPJ-UHFFFAOYSA-N
XLogP1.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.47
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-(3-ethoxypiperidine-1-carbonyl)-N'-hydroxycyclopentane-1-carboximidamide
CID 76921633
1-(3-ethoxypiperidine-1-carbonyl)-N'-hydroxycyclohexane-1-carboximidamide
CID 76921686
[1-(aminomethyl)cyclobutyl]-(3-ethoxypiperidin-1-yl)methanone
CID 80587348
4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide
CID 102957868
1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589779
1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide
CID 80590481
1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591206
2-(1-aminocyclopentyl)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 64677827
cyclobutyl-(3-ethoxypiperidin-1-yl)methanone
CID 46153649
1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide
CID 107227387
1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide
CID 63514275
ethyl 1-(1-carbamothioylcyclobutanecarbonyl)pyrrolidine-2-carboxylate
CID 80590095

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide?
The IUPAC name of 1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide (CID 80588872) is 1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide is CCOC1CCCN(C(=O)C2(C(N)=S)CCC2)C1.
What is the InChIKey of 1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide?
The InChIKey is ORCLBYDJDKZDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-2-17-10-5-3-8-15(9-10)12(16)13(11(14)18)6-4-7-13/h10H,2-9H2,1H3,(H2,14,18).
What are the key properties of 1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide?
1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide has a molecular weight of 270.40 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 80588872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).