ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate

C16H19FN2O3S — CID 17231059

IUPACethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2ccccc2F)CC1
InChIInChI=1S/C16H19FN2O3S/c1-2-22-15(21)11-7-9-19(10-8-11)16(23)18-14(20)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H,18,20,23)
InChIKeyFLDQAFOCQRWHGQ-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.12
Rot. Bonds3

About ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate

ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 17231059) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID17231059
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Nameethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2ccccc2F)CC1
InChIInChI=1S/C16H19FN2O3S/c1-2-22-15(21)11-7-9-19(10-8-11)16(23)18-14(20)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H,18,20,23)
InChIKeyFLDQAFOCQRWHGQ-UHFFFAOYSA-N
XLogP2.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.12
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-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231052
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate
CID 91687186
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 1-[3-(2-chlorophenyl)propanoylcarbamothioyl]piperidine-4-carboxylate
CID 17231108
ethyl 1-[(4-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231099
ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231101
ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate
CID 2033229
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
ethyl 1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231029

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate (CID 17231059) is ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC(=O)c2ccccc2F)CC1.
What is the InChIKey of ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is FLDQAFOCQRWHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-2-22-15(21)11-7-9-19(10-8-11)16(23)18-14(20)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H,18,20,23).
What are the key properties of ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 17231059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).