ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate

C14H19FN2O2S — CID 115368159

IUPACethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OCC)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C14H19FN2O2S/c1-3-7-17(9-13(18)19-4-2)10-5-6-11(14(16)20)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3,(H2,16,20)
InChIKeyLTAKGKYDRKIEPT-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.24
Rot. Bonds7

About ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate

ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate (PubChem CID 115368159) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
PubChem CID115368159
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Nameethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OCC)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C14H19FN2O2S/c1-3-7-17(9-13(18)19-4-2)10-5-6-11(14(16)20)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3,(H2,16,20)
InChIKeyLTAKGKYDRKIEPT-UHFFFAOYSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.24
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

4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
CID 81276651
2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 115368172
ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate
CID 107928791
ethyl 2-(2-carbamothioyl-6-methyl-N-propylanilino)acetate
CID 107108105
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide
CID 62948300
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
ethyl 2-[propyl(pyridin-4-yl)amino]acetate
CID 62006270
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide
CID 113295860

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate?
The IUPAC name of ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate (CID 115368159) is ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate.
What is the SMILES notation for ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate?
The canonical SMILES for ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate is CCCN(CC(=O)OCC)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate?
The InChIKey is LTAKGKYDRKIEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-3-7-17(9-13(18)19-4-2)10-5-6-11(14(16)20)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3,(H2,16,20).
What are the key properties of ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate?
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate has a molecular weight of 298.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate is sourced from PubChem (CID 115368159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).