5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide

C8H11F3N4O2S2 — CID 83059836

IUPAC5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESNC(=S)c1cn[nH]c1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2S2/c9-8(10,11)2-1-3-19(16,17)15-7-5(6(12)18)4-13-14-7/h4H,1-3H2,(H2,12,18)(H2,13,14,15)
InChIKeyHRYKJQHWJIPZPB-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.13
Rot. Bonds6

About 5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide

5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide (PubChem CID 83059836) has the molecular formula C8H11F3N4O2S2 and a molecular weight of 316.33 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide
PubChem CID83059836
Molecular FormulaC8H11F3N4O2S2
Molecular Weight316.33 g/mol
Exact Mass316.03
IUPAC Name5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide
SMILESNC(=S)c1cn[nH]c1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2S2/c9-8(10,11)2-1-3-19(16,17)15-7-5(6(12)18)4-13-14-7/h4H,1-3H2,(H2,12,18)(H2,13,14,15)
InChIKeyHRYKJQHWJIPZPB-UHFFFAOYSA-N
XLogP1.13
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.13
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 5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The IUPAC name of 5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide (CID 83059836) is 5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide is NC(=S)c1cn[nH]c1NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide?
The InChIKey is HRYKJQHWJIPZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2S2/c9-8(10,11)2-1-3-19(16,17)15-7-5(6(12)18)4-13-14-7/h4H,1-3H2,(H2,12,18)(H2,13,14,15).
What are the key properties of 5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide?
5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide has a molecular weight of 316.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutylsulfonylamino)-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 83059836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).