4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide

C5H4F3N3S2 — CID 141109340

IUPAC4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide
SMILESNC(=S)c1[nH]ncc1SC(F)(F)F
InChIInChI=1S/C5H4F3N3S2/c6-5(7,8)13-2-1-10-11-3(2)4(9)12/h1H,(H2,9,12)(H,10,11)
InChIKeyRBHOBWIHUZJFGB-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.66
Rot. Bonds2

About 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide

4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide (PubChem CID 141109340) has the molecular formula C5H4F3N3S2 and a molecular weight of 227.24 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide
PubChem CID141109340
Molecular FormulaC5H4F3N3S2
Molecular Weight227.24 g/mol
Exact Mass226.98
IUPAC Name4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide
SMILESNC(=S)c1[nH]ncc1SC(F)(F)F
InChIInChI=1S/C5H4F3N3S2/c6-5(7,8)13-2-1-10-11-3(2)4(9)12/h1H,(H2,9,12)(H,10,11)
InChIKeyRBHOBWIHUZJFGB-UHFFFAOYSA-N
XLogP1.66
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide?
The IUPAC name of 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide (CID 141109340) is 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide?
The canonical SMILES for 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide is NC(=S)c1[nH]ncc1SC(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide?
The InChIKey is RBHOBWIHUZJFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3S2/c6-5(7,8)13-2-1-10-11-3(2)4(9)12/h1H,(H2,9,12)(H,10,11).
What are the key properties of 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide?
4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide has a molecular weight of 227.24 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbothioamide is sourced from PubChem (CID 141109340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).