methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate

C11H13FN2O4S2 — CID 62317190

IUPACmethyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C11H13FN2O4S2/c1-6(11(15)18-2)20(16,17)14-7-3-4-9(12)8(5-7)10(13)19/h3-6,14H,1-2H3,(H2,13,19)
InChIKeyPGRIDFBWZMAUAL-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.76
Rot. Bonds5

About methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate

methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate (PubChem CID 62317190) has the molecular formula C11H13FN2O4S2 and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate
PubChem CID62317190
Molecular FormulaC11H13FN2O4S2
Molecular Weight320.37 g/mol
Exact Mass320.03
IUPAC Namemethyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C11H13FN2O4S2/c1-6(11(15)18-2)20(16,17)14-7-3-4-9(12)8(5-7)10(13)19/h3-6,14H,1-2H3,(H2,13,19)
InChIKeyPGRIDFBWZMAUAL-UHFFFAOYSA-N
XLogP0.76
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
CID 114463601
methyl 2-[(3-aminophenyl)sulfamoyl]propanoate
CID 54951310
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
methyl 2-[(3-bromo-4-iodophenyl)sulfamoyl]propanoate
CID 114262200
5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide
CID 62315608
2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62317722
2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 62317901
N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide
CID 63832914
2-[(4-carbamoyl-3-chlorophenyl)sulfamoyl]propanoic acid
CID 61454806
N-(3-carbamothioyl-4-fluorophenyl)-2,4-difluorobenzamide
CID 62317895
2-chloro-4-(propan-2-ylsulfonylamino)benzamide
CID 62997643
2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 61457742

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate?
The IUPAC name of methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate (CID 62317190) is methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)Nc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate?
The InChIKey is PGRIDFBWZMAUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S2/c1-6(11(15)18-2)20(16,17)14-7-3-4-9(12)8(5-7)10(13)19/h3-6,14H,1-2H3,(H2,13,19).
What are the key properties of methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate?
methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate has a molecular weight of 320.37 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate is sourced from PubChem (CID 62317190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).