2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide

C13H10BrFN2O2S2 — CID 82016859

IUPAC2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H10BrFN2O2S2/c14-8-2-1-3-10(6-8)21(18,19)17-12-5-4-9(15)7-11(12)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyOQZLQARIXMFVBT-UHFFFAOYSA-N
MW389.27 g/mol
LogP3.02
Rot. Bonds4

About 2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide

2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide (PubChem CID 82016859) has the molecular formula C13H10BrFN2O2S2 and a molecular weight of 389.27 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide
PubChem CID82016859
Molecular FormulaC13H10BrFN2O2S2
Molecular Weight389.27 g/mol
Exact Mass387.94
IUPAC Name2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H10BrFN2O2S2/c14-8-2-1-3-10(6-8)21(18,19)17-12-5-4-9(15)7-11(12)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyOQZLQARIXMFVBT-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-fluoro-2-[(4-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82683778
4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808707
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016998
5-bromo-2-[(2-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82694314
N-(2-amino-4-bromophenyl)-3-fluorobenzenesulfonamide
CID 29008434
2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 62317901
2-[(2,5-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43236177
2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide
CID 114808511
5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 82016244
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
5-bromo-2-[(2-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 82694519
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide (CID 82016859) is 2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is OQZLQARIXMFVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2S2/c14-8-2-1-3-10(6-8)21(18,19)17-12-5-4-9(15)7-11(12)13(16)20/h1-7,17H,(H2,16,20).
What are the key properties of 2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide?
2-[(3-bromophenyl)sulfonylamino]-5-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 2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 82016859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).