ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate

C12H20N2O2S — CID 4678232

IUPACethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate
SMILESC=CCNC(=S)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C12H20N2O2S/c1-3-7-13-12(17)14-8-5-10(6-9-14)11(15)16-4-2/h3,10H,1,4-9H2,2H3,(H,13,17)
InChIKeyFYLRPFGXOQMFKR-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.32
Rot. Bonds4

About ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate

ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate (PubChem CID 4678232) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate
PubChem CID4678232
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Nameethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate
SMILESC=CCNC(=S)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C12H20N2O2S/c1-3-7-13-12(17)14-8-5-10(6-9-14)11(15)16-4-2/h3,10H,1,4-9H2,2H3,(H,13,17)
InChIKeyFYLRPFGXOQMFKR-UHFFFAOYSA-N
XLogP1.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[4-oxo-4-(prop-2-enylamino)butanoyl]piperidine-4-carboxylate
CID 3687812
ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate
CID 2033229
ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate
CID 91687186
ethyl 1-(cyclopentylcarbamothioyl)piperidine-4-carboxylate
CID 892640
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 111156397
ethyl (3S)-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidine-3-carboxylate
CID 81339260
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 1-(methylcarbamoyl)piperidine-4-carboxylate
CID 13106482
ethyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate
CID 60676295
ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate (CID 4678232) is ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate is C=CCNC(=S)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate?
The InChIKey is FYLRPFGXOQMFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-7-13-12(17)14-8-5-10(6-9-14)11(15)16-4-2/h3,10H,1,4-9H2,2H3,(H,13,17).
What are the key properties of ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate?
ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate is sourced from PubChem (CID 4678232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).