5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide

C13H10BrFN2O2S2 — CID 62315608

IUPAC5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1F
InChIInChI=1S/C13H10BrFN2O2S2/c14-8-1-4-10(5-2-8)21(18,19)17-9-3-6-12(15)11(7-9)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyLYQYLBXGOOWYMI-UHFFFAOYSA-N
MW389.27 g/mol
LogP3.02
Rot. Bonds4

About 5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide

5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide (PubChem CID 62315608) has the molecular formula C13H10BrFN2O2S2 and a molecular weight of 389.27 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide
PubChem CID62315608
Molecular FormulaC13H10BrFN2O2S2
Molecular Weight389.27 g/mol
Exact Mass387.94
IUPAC Name5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1F
InChIInChI=1S/C13H10BrFN2O2S2/c14-8-1-4-10(5-2-8)21(18,19)17-9-3-6-12(15)11(7-9)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyLYQYLBXGOOWYMI-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

2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 62317901
2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62317722
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 107799016
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
5-[(3,4-dichlorophenyl)sulfonylamino]-2-fluorobenzamide
CID 39331681
4-[(4-chloro-3-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 61470137
3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 104779115
N-(3-bromo-4-fluorophenyl)-4-hydrazinylbenzenesulfonamide
CID 113452318
methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
CID 114463601
4-bromo-N-(4-bromo-3-chlorophenyl)benzenesulfonamide
CID 19683886
5-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614005

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide (CID 62315608) is 5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide is NC(=S)c1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1F.
What is the InChIKey of 5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide?
The InChIKey is LYQYLBXGOOWYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2S2/c14-8-1-4-10(5-2-8)21(18,19)17-9-3-6-12(15)11(7-9)13(16)20/h1-7,17H,(H2,16,20).
What are the key properties of 5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide?
5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide 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-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 62315608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).