3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione

C13H8F3N3S2 — CID 10991045

IUPAC3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
SMILESCc1nn(-c2ccccc2)c2nc(C(F)(F)F)sc(=S)c12
InChIInChI=1S/C13H8F3N3S2/c1-7-9-10(17-12(13(14,15)16)21-11(9)20)19(18-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyQHRFOLHYNKFFJF-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.54
Rot. Bonds1

About 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione

3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione (PubChem CID 10991045) has the molecular formula C13H8F3N3S2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione.

Molecular Properties

Compound Name3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
PubChem CID10991045
Molecular FormulaC13H8F3N3S2
Molecular Weight327.36 g/mol
Exact Mass327.01
IUPAC Name3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
SMILESCc1nn(-c2ccccc2)c2nc(C(F)(F)F)sc(=S)c12
InChIInChI=1S/C13H8F3N3S2/c1-7-9-10(17-12(13(14,15)16)21-11(9)20)19(18-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyQHRFOLHYNKFFJF-UHFFFAOYSA-N
XLogP4.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 2334902
2-(4-fluorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-amine
CID 2049414
1-Phenyl-3-methyl-6-trifluoromethyl-pyrazolo(3,4-d)pyrimidine-4(5H)thione
CID 135783052
2-Phenyl-2,6-dihydro-4H-thieno(3,4-c)pyrazol-3-ylamine
CID 2049317
3-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 3749228
3-Methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-amine
CID 2315274
1-(3,4-Dichlorophenyl)-3-methyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
CID 10872957
1-Tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione
CID 10903162
3-Methyl-1-(3-nitrophenyl)-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione
CID 10981554
3-Methyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 12763783
3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-amine
CID 824067
3-Methyl-4-methylsulfanyl-1-phenyl-pyrazolo[3,4-d]pyrimidine-6-thiol
CID 135489876

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
The IUPAC name of 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione (CID 10991045) is 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione.
What is the SMILES notation for 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
The canonical SMILES for 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione is Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)sc(=S)c12.
What is the InChIKey of 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
The InChIKey is QHRFOLHYNKFFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3S2/c1-7-9-10(17-12(13(14,15)16)21-11(9)20)19(18-7)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione?
3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione has a molecular weight of 327.36 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d][1,3]thiazine-4-thione is sourced from PubChem (CID 10991045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).