methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate

C11H13FN2O2S — CID 63674729

IUPACmethyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
SMILESCOC(=O)C(C)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C11H13FN2O2S/c1-6(11(15)16-2)14-9-4-3-7(12)5-8(9)10(13)17/h3-6,14H,1-2H3,(H2,13,17)
InChIKeyYUMFSLFBTICAIG-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.43
Rot. Bonds4

About methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate

methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate (PubChem CID 63674729) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
PubChem CID63674729
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Namemethyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
SMILESCOC(=O)C(C)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C11H13FN2O2S/c1-6(11(15)16-2)14-9-4-3-7(12)5-8(9)10(13)17/h3-6,14H,1-2H3,(H2,13,17)
InChIKeyYUMFSLFBTICAIG-UHFFFAOYSA-N
XLogP1.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.43
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

tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate
CID 91318968
2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673035
2-(1-aminopropan-2-ylamino)-5-fluorobenzamide
CID 63731312
2-(4-fluoro-2-methoxyanilino)propanamide
CID 47165201
2-(2-carbamothioyl-4-chloroanilino)propanamide
CID 62493509
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
propan-2-yl N-[(2-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
CID 114463692
methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate
CID 114288314
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-fluorobenzenecarbothioamide
CID 63675070
methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
CID 114891617
2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63674541

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate?
The IUPAC name of methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate (CID 63674729) is methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate.
What is the SMILES notation for methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate?
The canonical SMILES for methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate is COC(=O)C(C)Nc1ccc(F)cc1C(N)=S.
What is the InChIKey of methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate?
The InChIKey is YUMFSLFBTICAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-6(11(15)16-2)14-9-4-3-7(12)5-8(9)10(13)17/h3-6,14H,1-2H3,(H2,13,17).
What are the key properties of methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate?
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate has a molecular weight of 256.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate is sourced from PubChem (CID 63674729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).