2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide

C13H10F2N2O2S2 — CID 62317901

IUPAC2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1F
InChIInChI=1S/C13H10F2N2O2S2/c14-8-2-1-3-10(6-8)21(18,19)17-9-4-5-12(15)11(7-9)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyBQNAYBPLKUTXCW-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.40
Rot. Bonds4

About 2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide

2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide (PubChem CID 62317901) has the molecular formula C13H10F2N2O2S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
PubChem CID62317901
Molecular FormulaC13H10F2N2O2S2
Molecular Weight328.37 g/mol
Exact Mass328.02
IUPAC Name2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1F
InChIInChI=1S/C13H10F2N2O2S2/c14-8-2-1-3-10(6-8)21(18,19)17-9-4-5-12(15)11(7-9)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyBQNAYBPLKUTXCW-UHFFFAOYSA-N
XLogP2.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.40
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-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62317722
5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide
CID 62315608
2-chloro-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 51118457
3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 104779115
3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812524
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
N-(3-amino-4-methylphenyl)-3-fluorobenzenesulfonamide
CID 24708334
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-fluorobenzenesulfonamide
CID 26967322
5-[(3,4-dichlorophenyl)sulfonylamino]-2-fluorobenzamide
CID 39331681
2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016859
N-[3-(aminomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16778006
N-(2,5-difluorophenyl)-3-fluorobenzenesulfonamide
CID 8500597

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide (CID 62317901) is 2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide is NC(=S)c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide?
The InChIKey is BQNAYBPLKUTXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2S2/c14-8-2-1-3-10(6-8)21(18,19)17-9-4-5-12(15)11(7-9)13(16)20/h1-7,17H,(H2,16,20).
What are the key properties of 2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide?
2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide has a molecular weight of 328.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 62317901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).