3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide

C13H10F2N2O2S2 — CID 43167034

IUPAC3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H10F2N2O2S2/c14-11-5-4-10(7-12(11)15)21(18,19)17-9-3-1-2-8(6-9)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyBIKSJRNKUYLLLE-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.40
Rot. Bonds4

About 3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide

3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide (PubChem CID 43167034) has the molecular formula C13H10F2N2O2S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
PubChem CID43167034
Molecular FormulaC13H10F2N2O2S2
Molecular Weight328.37 g/mol
Exact Mass328.02
IUPAC Name3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H10F2N2O2S2/c14-11-5-4-10(7-12(11)15)21(18,19)17-9-3-1-2-8(6-9)13(16)20/h1-7,17H,(H2,16,20)
InChIKeyBIKSJRNKUYLLLE-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

3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 104779115
3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812524
N-(3-aminophenyl)-3,4-difluorobenzenesulfonamide
CID 43167024
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321
3-[(3-fluoro-2-pyridinyl)sulfonylamino]benzenecarbothioamide
CID 103300636
N-[3-(4-aminopiperidine-1-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide
CID 119375503
3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide
CID 54937180
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide
CID 43167031
2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 62317901
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 9068332

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide (CID 43167034) is 3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide is NC(=S)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide?
The InChIKey is BIKSJRNKUYLLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2S2/c14-11-5-4-10(7-12(11)15)21(18,19)17-9-3-1-2-8(6-9)13(16)20/h1-7,17H,(H2,16,20).
What are the key properties of 3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide?
3-[(3,4-difluorophenyl)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 3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 43167034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).