ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate

C15H18FN3O3S — CID 685790

IUPACethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H18FN3O3S/c1-2-22-15(21)19-9-7-18(8-10-19)14(23)17-13(20)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,17,20,23)
InChIKeyUWSROHYIPNUHKL-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.61
Rot. Bonds2

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

ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 685790) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID685790
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Nameethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H18FN3O3S/c1-2-22-15(21)19-9-7-18(8-10-19)14(23)17-13(20)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,17,20,23)
InChIKeyUWSROHYIPNUHKL-UHFFFAOYSA-N
XLogP1.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate (CID 685790) is ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is UWSROHYIPNUHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-2-22-15(21)19-9-7-18(8-10-19)14(23)17-13(20)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,17,20,23).
What are the key properties of ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorobenzoyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 685790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).