ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate

C12H20N2O2S — CID 2033229

IUPACethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC2CC2)CC1
InChIInChI=1S/C12H20N2O2S/c1-2-16-11(15)9-5-7-14(8-6-9)12(17)13-10-3-4-10/h9-10H,2-8H2,1H3,(H,13,17)
InChIKeyHVYSCBUUTBUKKZ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.30
Rot. Bonds3

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

ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate (PubChem CID 2033229) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate
PubChem CID2033229
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Nameethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC2CC2)CC1
InChIInChI=1S/C12H20N2O2S/c1-2-16-11(15)9-5-7-14(8-6-9)12(17)13-10-3-4-10/h9-10H,2-8H2,1H3,(H,13,17)
InChIKeyHVYSCBUUTBUKKZ-UHFFFAOYSA-N
XLogP1.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.30
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

ethyl 1-(cyclopentylcarbamothioyl)piperidine-4-carboxylate
CID 892640
ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate
CID 91687186
ethyl 1-(prop-2-enylcarbamothioyl)piperidine-4-carboxylate
CID 4678232
ethyl 1-[2-(cyclopropylamino)acetyl]piperidine-4-carboxylate
CID 54917942
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-(methylcarbamoyl)piperidine-4-carboxylate
CID 13106482
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 60933460
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231059
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 1-[2-(methylamino)acetyl]piperidine-4-carboxylate
CID 43086020

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate (CID 2033229) is ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC2CC2)CC1.
What is the InChIKey of ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate?
The InChIKey is HVYSCBUUTBUKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-2-16-11(15)9-5-7-14(8-6-9)12(17)13-10-3-4-10/h9-10H,2-8H2,1H3,(H,13,17).
What are the key properties of ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate?
ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate is sourced from PubChem (CID 2033229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).