2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide

C11H10FN3O2S3 — CID 63823938

IUPAC2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NCc2cscn2)ccc1F
InChIInChI=1S/C11H10FN3O2S3/c12-10-2-1-8(3-9(10)11(13)18)20(16,17)15-4-7-5-19-6-14-7/h1-3,5-6,15H,4H2,(H2,13,18)
InChIKeyLFWRKZAYLBVTAB-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.39
Rot. Bonds5

About 2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide

2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide (PubChem CID 63823938) has the molecular formula C11H10FN3O2S3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide
PubChem CID63823938
Molecular FormulaC11H10FN3O2S3
Molecular Weight331.42 g/mol
Exact Mass330.99
IUPAC Name2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NCc2cscn2)ccc1F
InChIInChI=1S/C11H10FN3O2S3/c12-10-2-1-8(3-9(10)11(13)18)20(16,17)15-4-7-5-19-6-14-7/h1-3,5-6,15H,4H2,(H2,13,18)
InChIKeyLFWRKZAYLBVTAB-UHFFFAOYSA-N
XLogP1.39
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.39
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-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide (CID 63823938) is 2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide is NC(=S)c1cc(S(=O)(=O)NCc2cscn2)ccc1F.
What is the InChIKey of 2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide?
The InChIKey is LFWRKZAYLBVTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S3/c12-10-2-1-8(3-9(10)11(13)18)20(16,17)15-4-7-5-19-6-14-7/h1-3,5-6,15H,4H2,(H2,13,18).
What are the key properties of 2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide?
2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide has a molecular weight of 331.42 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 63823938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).