ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate

C13H13FN2O3S — CID 4928000

IUPACethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccccc1F
InChIInChI=1S/C13H13FN2O3S/c1-2-19-12(18)8-7-11(17)16-13(20)15-10-6-4-3-5-9(10)14/h3-8H,2H2,1H3,(H2,15,16,17,20)
InChIKeyQEMNSAUEOPVNHM-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.76
Rot. Bonds4

About ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate

ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 4928000) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
PubChem CID4928000
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Nameethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)Nc1ccccc1F
InChIInChI=1S/C13H13FN2O3S/c1-2-19-12(18)8-7-11(17)16-13(20)15-10-6-4-3-5-9(10)14/h3-8H,2H2,1H3,(H2,15,16,17,20)
InChIKeyQEMNSAUEOPVNHM-UHFFFAOYSA-N
XLogP1.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
ethyl (E)-4-oxo-4-[[2-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17131049
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928794
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234960
ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
CID 91704861
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate (CID 4928000) is ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)Nc1ccccc1F.
What is the InChIKey of ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is QEMNSAUEOPVNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-2-19-12(18)8-7-11(17)16-13(20)15-10-6-4-3-5-9(10)14/h3-8H,2H2,1H3,(H2,15,16,17,20).
What are the key properties of ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 4928000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).