ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate

C17H15FN2O3S — CID 881603

IUPACethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C17H15FN2O3S/c1-2-23-16(22)11-7-9-12(10-8-11)19-17(24)20-15(21)13-5-3-4-6-14(13)18/h3-10H,2H2,1H3,(H2,19,20,21,24)
InChIKeyWQOZSRHMVMMUQH-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.13
Rot. Bonds4

About ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate

ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate (PubChem CID 881603) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
PubChem CID881603
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Nameethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C17H15FN2O3S/c1-2-23-16(22)11-7-9-12(10-8-11)19-17(24)20-15(21)13-5-3-4-6-14(13)18/h3-10H,2H2,1H3,(H2,19,20,21,24)
InChIKeyWQOZSRHMVMMUQH-UHFFFAOYSA-N
XLogP3.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-[(2-fluorobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate (CID 881603) is ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2F)cc1.
What is the InChIKey of ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate?
The InChIKey is WQOZSRHMVMMUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-2-23-16(22)11-7-9-12(10-8-11)19-17(24)20-15(21)13-5-3-4-6-14(13)18/h3-10H,2H2,1H3,(H2,19,20,21,24).
What are the key properties of ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate has a molecular weight of 346.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-fluorobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 881603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).