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

C11H12F2N2O2S — CID 114017826

IUPACmethyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
SMILESCOC(=O)CCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C11H12F2N2O2S/c1-17-8(16)4-5-15-7-3-2-6(11(14)18)9(12)10(7)13/h2-3,15H,4-5H2,1H3,(H2,14,18)
InChIKeyOYYYRJVIRZSSND-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.57
Rot. Bonds5

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

methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate (PubChem CID 114017826) has the molecular formula C11H12F2N2O2S and a molecular weight of 274.29 g/mol. Its IUPAC name is methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
PubChem CID114017826
Molecular FormulaC11H12F2N2O2S
Molecular Weight274.29 g/mol
Exact Mass274.06
IUPAC Namemethyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
SMILESCOC(=O)CCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C11H12F2N2O2S/c1-17-8(16)4-5-15-7-3-2-6(11(14)18)9(12)10(7)13/h2-3,15H,4-5H2,1H3,(H2,14,18)
InChIKeyOYYYRJVIRZSSND-UHFFFAOYSA-N
XLogP1.57
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.57
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

3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide
CID 107935247
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 107934923
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107935158
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 6-(2,3,4-trifluoroanilino)hexanoate
CID 82538898
2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide
CID 107934852

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate?
The IUPAC name of methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate (CID 114017826) is methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate.
What is the SMILES notation for methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate?
The canonical SMILES for methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate is COC(=O)CCNc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate?
The InChIKey is OYYYRJVIRZSSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2S/c1-17-8(16)4-5-15-7-3-2-6(11(14)18)9(12)10(7)13/h2-3,15H,4-5H2,1H3,(H2,14,18).
What are the key properties of methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate?
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate has a molecular weight of 274.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate is sourced from PubChem (CID 114017826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).