ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate

C13H16BrFN2O2S — CID 107534917

IUPACethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
SMILESCCOC(=O)CN(CC)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H16BrFN2O2S/c1-3-17(7-10(18)19-4-2)9-6-5-8(13(16)20)11(14)12(9)15/h5-6H,3-4,7H2,1-2H3,(H2,16,20)
InChIKeyUOBKYDORSLBZDN-UHFFFAOYSA-N
MW363.25 g/mol
LogP2.61
Rot. Bonds6

About ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate

ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate (PubChem CID 107534917) has the molecular formula C13H16BrFN2O2S and a molecular weight of 363.25 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
PubChem CID107534917
Molecular FormulaC13H16BrFN2O2S
Molecular Weight363.25 g/mol
Exact Mass362.01
IUPAC Nameethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
SMILESCCOC(=O)CN(CC)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H16BrFN2O2S/c1-3-17(7-10(18)19-4-2)9-6-5-8(13(16)20)11(14)12(9)15/h5-6H,3-4,7H2,1-2H3,(H2,16,20)
InChIKeyUOBKYDORSLBZDN-UHFFFAOYSA-N
XLogP2.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
CID 107534937
2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide
CID 107534890
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
CID 81276651
ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
CID 107108088
methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
CID 55233299
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159
2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate
CID 107928791
ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate
CID 62496013

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate (CID 107534917) is ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate is CCOC(=O)CN(CC)c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate?
The InChIKey is UOBKYDORSLBZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2S/c1-3-17(7-10(18)19-4-2)9-6-5-8(13(16)20)11(14)12(9)15/h5-6H,3-4,7H2,1-2H3,(H2,16,20).
What are the key properties of ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate?
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate has a molecular weight of 363.25 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate is sourced from PubChem (CID 107534917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).