3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide

C13H10BrFN2O2S2 — CID 104779115

IUPAC3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)Nc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H10BrFN2O2S2/c14-11-7-9(4-5-12(11)15)17-21(18,19)10-3-1-2-8(6-10)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyXVJDGFBUFIDOHK-UHFFFAOYSA-N
MW389.27 g/mol
LogP3.02
Rot. Bonds4

About 3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide

3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 104779115) has the molecular formula C13H10BrFN2O2S2 and a molecular weight of 389.27 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
PubChem CID104779115
Molecular FormulaC13H10BrFN2O2S2
Molecular Weight389.27 g/mol
Exact Mass387.94
IUPAC Name3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)Nc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H10BrFN2O2S2/c14-11-7-9(4-5-12(11)15)17-21(18,19)10-3-1-2-8(6-10)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyXVJDGFBUFIDOHK-UHFFFAOYSA-N
XLogP3.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 53.02
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

3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812524
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583693
2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 62317901
4-amino-3-bromo-N-(3-bromo-4-fluorophenyl)benzenesulfonamide
CID 104775504
5-[(3-bromo-4-fluorophenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271772
N-(3-bromo-4-fluorophenyl)-4-hydrazinylbenzenesulfonamide
CID 113452318
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537
2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62317722
4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 43120080
3-bromo-N-(3-bromo-4-fluorophenyl)-4-chlorobenzenesulfonamide
CID 106606106
3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide
CID 28978447

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide (CID 104779115) is 3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide is NC(=S)c1cccc(S(=O)(=O)Nc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is XVJDGFBUFIDOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2S2/c14-11-7-9(4-5-12(11)15)17-21(18,19)10-3-1-2-8(6-10)13(16)20/h1-7,17H,(H2,16,20).
What are the key properties of 3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide?
3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 389.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 104779115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).