2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide

C11H11FN4O2S2 — CID 63288694

IUPAC2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCn1ccc(NS(=O)(=O)c2ccc(F)c(C(N)=S)c2)n1
InChIInChI=1S/C11H11FN4O2S2/c1-16-5-4-10(14-16)15-20(17,18)7-2-3-9(12)8(6-7)11(13)19/h2-6H,1H3,(H2,13,19)(H,14,15)
InChIKeyQQFDWGYAYACAKY-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.99
Rot. Bonds4

About 2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide

2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 63288694) has the molecular formula C11H11FN4O2S2 and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide
PubChem CID63288694
Molecular FormulaC11H11FN4O2S2
Molecular Weight314.37 g/mol
Exact Mass314.03
IUPAC Name2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCn1ccc(NS(=O)(=O)c2ccc(F)c(C(N)=S)c2)n1
InChIInChI=1S/C11H11FN4O2S2/c1-16-5-4-10(14-16)15-20(17,18)7-2-3-9(12)8(6-7)11(13)19/h2-6H,1H3,(H2,13,19)(H,14,15)
InChIKeyQQFDWGYAYACAKY-UHFFFAOYSA-N
XLogP0.99
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.99
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-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide (CID 63288694) is 2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide is Cn1ccc(NS(=O)(=O)c2ccc(F)c(C(N)=S)c2)n1.
What is the InChIKey of 2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is QQFDWGYAYACAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2S2/c1-16-5-4-10(14-16)15-20(17,18)7-2-3-9(12)8(6-7)11(13)19/h2-6H,1H3,(H2,13,19)(H,14,15).
What are the key properties of 2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide?
2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 314.37 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63288694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).