ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate

C12H14F2N2O2S — CID 107934699

IUPACethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
SMILESCCOC(=O)C(C)Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H14F2N2O2S/c1-3-18-12(17)6(2)16-8-5-4-7(11(15)19)9(13)10(8)14/h4-6,16H,3H2,1-2H3,(H2,15,19)
InChIKeyOPHCAVDZCUATBR-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.96
Rot. Bonds5

About ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate

ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate (PubChem CID 107934699) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
PubChem CID107934699
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Nameethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
SMILESCCOC(=O)C(C)Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H14F2N2O2S/c1-3-18-12(17)6(2)16-8-5-4-7(11(15)19)9(13)10(8)14/h4-6,16H,3H2,1-2H3,(H2,15,19)
InChIKeyOPHCAVDZCUATBR-UHFFFAOYSA-N
XLogP1.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.96
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

4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide
CID 107935040
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
CID 63674729
2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 107934691
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide
CID 107934687
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
ethyl 2-(2-acetylanilino)propanoate
CID 67790607
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate?
The IUPAC name of ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate (CID 107934699) is ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate.
What is the SMILES notation for ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate?
The canonical SMILES for ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate is CCOC(=O)C(C)Nc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate?
The InChIKey is OPHCAVDZCUATBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c1-3-18-12(17)6(2)16-8-5-4-7(11(15)19)9(13)10(8)14/h4-6,16H,3H2,1-2H3,(H2,15,19).
What are the key properties of ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate?
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate has a molecular weight of 288.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate is sourced from PubChem (CID 107934699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).