ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate

C12H15FN2O2S — CID 79520406

IUPACethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
SMILESCCOC(=O)CCNc1cccc(F)c1C(N)=S
InChIInChI=1S/C12H15FN2O2S/c1-2-17-10(16)6-7-15-9-5-3-4-8(13)11(9)12(14)18/h3-5,15H,2,6-7H2,1H3,(H2,14,18)
InChIKeyGFBVHRAOGDTMGD-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.83
Rot. Bonds6

About ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate

ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate (PubChem CID 79520406) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
PubChem CID79520406
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Nameethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
SMILESCCOC(=O)CCNc1cccc(F)c1C(N)=S
InChIInChI=1S/C12H15FN2O2S/c1-2-17-10(16)6-7-15-9-5-3-4-8(13)11(9)12(14)18/h3-5,15H,2,6-7H2,1H3,(H2,14,18)
InChIKeyGFBVHRAOGDTMGD-UHFFFAOYSA-N
XLogP1.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.83
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 3-(2-carbamoyl-3-fluoroanilino)propanoate
CID 79512517
ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
CID 114882477
2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
2-(3-ethylsulfanylpropylamino)-6-fluorobenzenecarbothioamide
CID 114248076
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
ethyl 3-(2-iodoanilino)propanoate
CID 43174220
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483
ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
2-(2-carbamothioyl-3-fluoroanilino)-2-methylpropanamide
CID 79519748
ethyl 3-anilinopropanoate
CID 10910393
N-(2-carbamothioyl-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602650

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate?
The IUPAC name of ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate (CID 79520406) is ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate.
What is the SMILES notation for ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate?
The canonical SMILES for ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate is CCOC(=O)CCNc1cccc(F)c1C(N)=S.
What is the InChIKey of ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate?
The InChIKey is GFBVHRAOGDTMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-2-17-10(16)6-7-15-9-5-3-4-8(13)11(9)12(14)18/h3-5,15H,2,6-7H2,1H3,(H2,14,18).
What are the key properties of ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate?
ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate has a molecular weight of 270.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate is sourced from PubChem (CID 79520406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).