5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide

C13H10BrFN2O2S2 — CID 82694314

IUPAC5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C13H10BrFN2O2S2/c14-8-5-6-11(9(7-8)13(16)20)17-21(18,19)12-4-2-1-3-10(12)15/h1-7,17H,(H2,16,20)
InChIKeyABGOVWBZEKQRRC-UHFFFAOYSA-N
MW389.27 g/mol
LogP3.02
Rot. Bonds4

About 5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide

5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide (PubChem CID 82694314) has the molecular formula C13H10BrFN2O2S2 and a molecular weight of 389.27 g/mol. Its IUPAC name is 5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide
PubChem CID82694314
Molecular FormulaC13H10BrFN2O2S2
Molecular Weight389.27 g/mol
Exact Mass387.94
IUPAC Name5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C13H10BrFN2O2S2/c14-8-5-6-11(9(7-8)13(16)20)17-21(18,19)12-4-2-1-3-10(12)15/h1-7,17H,(H2,16,20)
InChIKeyABGOVWBZEKQRRC-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

5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 82694519
N-(4-bromo-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 7938529
2-[(2,5-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43236177
2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide
CID 28880730
N-(4-bromo-2-ethylphenyl)-2-fluorobenzenesulfonamide
CID 80974925
2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016859
5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 82704270
N-(2-bromo-4-fluorophenyl)-2-fluorobenzenesulfonamide
CID 28939220
N-(5-bromo-2-methoxyphenyl)-2-fluorobenzenesulfonamide
CID 47310958
2-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29296828
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
N-(3-bromophenyl)-2-fluorobenzenesulfonamide
CID 4788445

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide (CID 82694314) is 5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1NS(=O)(=O)c1ccccc1F.
What is the InChIKey of 5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide?
The InChIKey is ABGOVWBZEKQRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2S2/c14-8-5-6-11(9(7-8)13(16)20)17-21(18,19)12-4-2-1-3-10(12)15/h1-7,17H,(H2,16,20).
What are the key properties of 5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide?
5-bromo-2-[(2-fluorophenyl)sulfonylamino]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 5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 82694314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).