2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide

C12H13FN4O2S2 — CID 63288516

IUPAC2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NCCn2ccnc2)ccc1F
InChIInChI=1S/C12H13FN4O2S2/c13-11-2-1-9(7-10(11)12(14)20)21(18,19)16-4-6-17-5-3-15-8-17/h1-3,5,7-8,16H,4,6H2,(H2,14,20)
InChIKeySHORGQOHIMCYNF-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.63
Rot. Bonds6

About 2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide

2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide (PubChem CID 63288516) has the molecular formula C12H13FN4O2S2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide
PubChem CID63288516
Molecular FormulaC12H13FN4O2S2
Molecular Weight328.39 g/mol
Exact Mass328.05
IUPAC Name2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NCCn2ccnc2)ccc1F
InChIInChI=1S/C12H13FN4O2S2/c13-11-2-1-9(7-10(11)12(14)20)21(18,19)16-4-6-17-5-3-15-8-17/h1-3,5,7-8,16H,4,6H2,(H2,14,20)
InChIKeySHORGQOHIMCYNF-UHFFFAOYSA-N
XLogP0.63
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide (CID 63288516) is 2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide is NC(=S)c1cc(S(=O)(=O)NCCn2ccnc2)ccc1F.
What is the InChIKey of 2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide?
The InChIKey is SHORGQOHIMCYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S2/c13-11-2-1-9(7-10(11)12(14)20)21(18,19)16-4-6-17-5-3-15-8-17/h1-3,5,7-8,16H,4,6H2,(H2,14,20).
What are the key properties of 2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide?
2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide has a molecular weight of 328.39 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 63288516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).