2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide

C9H7FN4OS — CID 107410492

IUPAC2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1-n1cn[nH]c1=O
InChIInChI=1S/C9H7FN4OS/c10-5-2-1-3-6(7(5)8(11)16)14-4-12-13-9(14)15/h1-4H,(H2,11,16)(H,13,15)
InChIKeyFHASHNHLLBVUTK-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.33
Rot. Bonds2

About 2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide

2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide (PubChem CID 107410492) has the molecular formula C9H7FN4OS and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide
PubChem CID107410492
Molecular FormulaC9H7FN4OS
Molecular Weight238.25 g/mol
Exact Mass238.03
IUPAC Name2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1-n1cn[nH]c1=O
InChIInChI=1S/C9H7FN4OS/c10-5-2-1-3-6(7(5)8(11)16)14-4-12-13-9(14)15/h1-4H,(H2,11,16)(H,13,15)
InChIKeyFHASHNHLLBVUTK-UHFFFAOYSA-N
XLogP0.33
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide (CID 107410492) is 2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide is NC(=S)c1c(F)cccc1-n1cn[nH]c1=O.
What is the InChIKey of 2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide?
The InChIKey is FHASHNHLLBVUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4OS/c10-5-2-1-3-6(7(5)8(11)16)14-4-12-13-9(14)15/h1-4H,(H2,11,16)(H,13,15).
What are the key properties of 2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide?
2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide has a molecular weight of 238.25 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide is sourced from PubChem (CID 107410492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).