ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate

C14H18N2O3S2 — CID 2886575

IUPACethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C14H18N2O3S2/c1-2-19-13(18)10-5-7-16(8-6-10)14(20)15-12(17)11-4-3-9-21-11/h3-4,9-10H,2,5-8H2,1H3,(H,15,17,20)
InChIKeyUKWIELIPPLCARE-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.04
Rot. Bonds3

About ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate

ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate (PubChem CID 2886575) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate
PubChem CID2886575
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Nameethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C14H18N2O3S2/c1-2-19-13(18)10-5-7-16(8-6-10)14(20)15-12(17)11-4-3-9-21-11/h3-4,9-10H,2,5-8H2,1H3,(H,15,17,20)
InChIKeyUKWIELIPPLCARE-UHFFFAOYSA-N
XLogP2.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate (CID 2886575) is ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC(=O)c2cccs2)CC1.
What is the InChIKey of ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate?
The InChIKey is UKWIELIPPLCARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-2-19-13(18)10-5-7-16(8-6-10)14(20)15-12(17)11-4-3-9-21-11/h3-4,9-10H,2,5-8H2,1H3,(H,15,17,20).
What are the key properties of ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate?
ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(thiophene-2-carbonylcarbamothioyl)piperidine-4-carboxylate is sourced from PubChem (CID 2886575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).