2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide

C10H9FN4O2S2 — CID 63563744

IUPAC2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)Nc2ncc[nH]2)ccc1F
InChIInChI=1S/C10H9FN4O2S2/c11-8-2-1-6(5-7(8)9(12)18)19(16,17)15-10-13-3-4-14-10/h1-5H,(H2,12,18)(H2,13,14,15)
InChIKeyQLURBQZEBLRXNO-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.98
Rot. Bonds4

About 2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide

2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide (PubChem CID 63563744) has the molecular formula C10H9FN4O2S2 and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide
PubChem CID63563744
Molecular FormulaC10H9FN4O2S2
Molecular Weight300.34 g/mol
Exact Mass300.02
IUPAC Name2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)Nc2ncc[nH]2)ccc1F
InChIInChI=1S/C10H9FN4O2S2/c11-8-2-1-6(5-7(8)9(12)18)19(16,17)15-10-13-3-4-14-10/h1-5H,(H2,12,18)(H2,13,14,15)
InChIKeyQLURBQZEBLRXNO-UHFFFAOYSA-N
XLogP0.98
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
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-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide (CID 63563744) is 2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide is NC(=S)c1cc(S(=O)(=O)Nc2ncc[nH]2)ccc1F.
What is the InChIKey of 2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is QLURBQZEBLRXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2S2/c11-8-2-1-6(5-7(8)9(12)18)19(16,17)15-10-13-3-4-14-10/h1-5H,(H2,12,18)(H2,13,14,15).
What are the key properties of 2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide?
2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 300.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 63563744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).