methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate

C12H15FN2O2S — CID 63672514

IUPACmethyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H15FN2O2S/c1-15(6-5-11(16)17-2)10-4-3-8(13)7-9(10)12(14)18/h3-4,7H,5-6H2,1-2H3,(H2,14,18)
InChIKeyZGCPFROLRRHYOX-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.46
Rot. Bonds5

About methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate

methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate (PubChem CID 63672514) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
PubChem CID63672514
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Namemethyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H15FN2O2S/c1-15(6-5-11(16)17-2)10-4-3-8(13)7-9(10)12(14)18/h3-4,7H,5-6H2,1-2H3,(H2,14,18)
InChIKeyZGCPFROLRRHYOX-UHFFFAOYSA-N
XLogP1.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate?
The IUPAC name of methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate (CID 63672514) is methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate.
What is the SMILES notation for methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate?
The canonical SMILES for methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate is COC(=O)CCN(C)c1ccc(F)cc1C(N)=S.
What is the InChIKey of methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate?
The InChIKey is ZGCPFROLRRHYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-15(6-5-11(16)17-2)10-4-3-8(13)7-9(10)12(14)18/h3-4,7H,5-6H2,1-2H3,(H2,14,18).
What are the key properties of methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate?
methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate has a molecular weight of 270.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate is sourced from PubChem (CID 63672514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).