1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C15H15BrFN3O2S2 — CID 46800340

IUPAC1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C15H15BrFN3O2S2/c1-20(2)24(21,22)12-5-3-4-11(9-12)18-15(23)19-14-7-6-10(16)8-13(14)17/h3-9H,1-2H3,(H2,18,19,23)
InChIKeyRCZOKUPQQNDONE-UHFFFAOYSA-N
MW432.34 g/mol
LogP3.65
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 46800340) has the molecular formula C15H15BrFN3O2S2 and a molecular weight of 432.34 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID46800340
Molecular FormulaC15H15BrFN3O2S2
Molecular Weight432.34 g/mol
Exact Mass430.98
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C15H15BrFN3O2S2/c1-20(2)24(21,22)12-5-3-4-11(9-12)18-15(23)19-14-7-6-10(16)8-13(14)17/h3-9H,1-2H3,(H2,18,19,23)
InChIKeyRCZOKUPQQNDONE-UHFFFAOYSA-N
XLogP3.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-fluoroanilino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 42125792
1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489060
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488914
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-piperidin-1-ylphenyl)thiourea
CID 4964813
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 26178371
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800265

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 46800340) is 1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is RCZOKUPQQNDONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3O2S2/c1-20(2)24(21,22)12-5-3-4-11(9-12)18-15(23)19-14-7-6-10(16)8-13(14)17/h3-9H,1-2H3,(H2,18,19,23).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 432.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 46800340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).