ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate

C11H21N3O2S — CID 113218404

IUPACethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
SMILESCCNC(=S)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C11H21N3O2S/c1-3-12-10(17)13-9-5-7-14(8-6-9)11(15)16-4-2/h9H,3-8H2,1-2H3,(H2,12,13,17)
InChIKeyBCGDQQGUXNITRX-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.09
Rot. Bonds3

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

ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate (PubChem CID 113218404) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
PubChem CID113218404
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Nameethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
SMILESCCNC(=S)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C11H21N3O2S/c1-3-12-10(17)13-9-5-7-14(8-6-9)11(15)16-4-2/h9H,3-8H2,1-2H3,(H2,12,13,17)
InChIKeyBCGDQQGUXNITRX-UHFFFAOYSA-N
XLogP1.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate
CID 80592308
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
ethyl 4-[[(2S)-2-aminobutanoyl]amino]piperidine-1-carboxylate
CID 79025288
ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
CID 103693309
ethyl 4-(piperidine-1-carbonylamino)piperidine-1-carboxylate
CID 108987901
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3592597
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111330091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate (CID 113218404) is ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate is CCNC(=S)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate?
The InChIKey is BCGDQQGUXNITRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-3-12-10(17)13-9-5-7-14(8-6-9)11(15)16-4-2/h9H,3-8H2,1-2H3,(H2,12,13,17).
What are the key properties of ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate?
ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate is sourced from PubChem (CID 113218404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).