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

C13H15FN2O3S — CID 19166851

IUPACethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate
SMILESCCOC(=O)C(C)NC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O3S/c1-3-19-12(18)8(2)15-13(20)16-11(17)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H2,15,16,17,20)
InChIKeyZXSDPOFKJOTPDU-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.38
Rot. Bonds4

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

ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate (PubChem CID 19166851) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate
PubChem CID19166851
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Nameethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate
SMILESCCOC(=O)C(C)NC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O3S/c1-3-19-12(18)8(2)15-13(20)16-11(17)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H2,15,16,17,20)
InChIKeyZXSDPOFKJOTPDU-UHFFFAOYSA-N
XLogP1.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-fluorobenzoyl)amino]-2-hydroxyacetate
CID 122388095
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate
CID 3693234
4-fluoro-N-(methylcarbamothioyl)benzamide
CID 4948510
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
ethyl 2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61498783
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070
ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate
CID 3880683
N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide
CID 40532455
ethyl 2-[(5-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 115298966
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
CID 63186715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate?
The IUPAC name of ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate (CID 19166851) is ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate.
What is the SMILES notation for ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate?
The canonical SMILES for ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate is CCOC(=O)C(C)NC(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate?
The InChIKey is ZXSDPOFKJOTPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-3-19-12(18)8(2)15-13(20)16-11(17)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H2,15,16,17,20).
What are the key properties of ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate?
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate has a molecular weight of 298.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate is sourced from PubChem (CID 19166851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).