ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate

C12H20N2O3S — CID 91687186

IUPACethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)CC)CC1
InChIInChI=1S/C12H20N2O3S/c1-3-10(15)13-12(18)14-7-5-9(6-8-14)11(16)17-4-2/h9H,3-8H2,1-2H3,(H,13,15,18)
InChIKeyFXYXKELEYJPIHW-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.07
Rot. Bonds3

About ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate

ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate (PubChem CID 91687186) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate
PubChem CID91687186
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nameethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)CC)CC1
InChIInChI=1S/C12H20N2O3S/c1-3-10(15)13-12(18)14-7-5-9(6-8-14)11(16)17-4-2/h9H,3-8H2,1-2H3,(H,13,15,18)
InChIKeyFXYXKELEYJPIHW-UHFFFAOYSA-N
XLogP1.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate
CID 2033229
ethyl 1-(cyclopentylcarbamothioyl)piperidine-4-carboxylate
CID 892640
ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate
CID 17231108
ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate
CID 4678232
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231059
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 1-(methylcarbamoyl)piperidine-4-carboxylate
CID 13106482
ethyl 1-[(4-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231099
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate (CID 91687186) is ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC(=O)CC)CC1.
What is the InChIKey of ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate?
The InChIKey is FXYXKELEYJPIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-10(15)13-12(18)14-7-5-9(6-8-14)11(16)17-4-2/h9H,3-8H2,1-2H3,(H,13,15,18).
What are the key properties of ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate?
ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate is sourced from PubChem (CID 91687186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).