3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide

C6H3F6N3S — CID 139219001

IUPAC3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C6H3F6N3S/c7-5(8,9)2-1-3(6(10,11)12)15(14-2)4(13)16/h1H,(H2,13,16)
InChIKeyLMYKBZSWIXIKOZ-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.01
Rot. Bonds

About 3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide

3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide (PubChem CID 139219001) has the molecular formula C6H3F6N3S and a molecular weight of 263.17 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide
PubChem CID139219001
Molecular FormulaC6H3F6N3S
Molecular Weight263.17 g/mol
Exact Mass263.00
IUPAC Name3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C6H3F6N3S/c7-5(8,9)2-1-3(6(10,11)12)15(14-2)4(13)16/h1H,(H2,13,16)
InChIKeyLMYKBZSWIXIKOZ-UHFFFAOYSA-N
XLogP2.01
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.01
H-Bond Donors ≤ 51
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 3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide?
The IUPAC name of 3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide (CID 139219001) is 3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide.
What is the SMILES notation for 3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide?
The canonical SMILES for 3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide is NC(=S)n1nc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide?
The InChIKey is LMYKBZSWIXIKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F6N3S/c7-5(8,9)2-1-3(6(10,11)12)15(14-2)4(13)16/h1H,(H2,13,16).
What are the key properties of 3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide?
3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide has a molecular weight of 263.17 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 139219001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).