6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide

C10H8F3N5S — CID 107548328

IUPAC6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(-n2cc(C(F)(F)F)cn2)n1
InChIInChI=1S/C10H8F3N5S/c1-5-2-7(8(14)19)17-9(16-5)18-4-6(3-15-18)10(11,12)13/h2-4H,1H3,(H2,14,19)
InChIKeyGJVHQQPEFNGEAG-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.62
Rot. Bonds2

About 6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide

6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide (PubChem CID 107548328) has the molecular formula C10H8F3N5S and a molecular weight of 287.27 g/mol. Its IUPAC name is 6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide
PubChem CID107548328
Molecular FormulaC10H8F3N5S
Molecular Weight287.27 g/mol
Exact Mass287.05
IUPAC Name6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(-n2cc(C(F)(F)F)cn2)n1
InChIInChI=1S/C10H8F3N5S/c1-5-2-7(8(14)19)17-9(16-5)18-4-6(3-15-18)10(11,12)13/h2-4H,1H3,(H2,14,19)
InChIKeyGJVHQQPEFNGEAG-UHFFFAOYSA-N
XLogP1.62
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 107929444
6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide
CID 107546239
2-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547245
2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547264
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
4-(chloromethyl)-2-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 113378886
6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
CID 107547681
6-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-4-carbothioamide
CID 107546628
2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
CID 107547420
2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546997
3-[1-(4,6-dimethylpyrimidin-2-yl)pyrazol-4-yl]propan-1-amine
CID 62717643
2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547072

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide (CID 107548328) is 6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(-n2cc(C(F)(F)F)cn2)n1.
What is the InChIKey of 6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide?
The InChIKey is GJVHQQPEFNGEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5S/c1-5-2-7(8(14)19)17-9(16-5)18-4-6(3-15-18)10(11,12)13/h2-4H,1H3,(H2,14,19).
What are the key properties of 6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide?
6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide has a molecular weight of 287.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).