6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione

C9H7F3N4S — CID 106776744

IUPAC6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(C(F)(F)F)[nH]2)cn1
InChIInChI=1S/C9H7F3N4S/c1-16-4-5(3-13-16)6-2-7(17)15-8(14-6)9(10,11)12/h2-4H,1H3,(H,14,15,17)
InChIKeyXVYYPRVMRYKYJK-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.56
Rot. Bonds1

About 6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione

6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 106776744) has the molecular formula C9H7F3N4S and a molecular weight of 260.24 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID106776744
Molecular FormulaC9H7F3N4S
Molecular Weight260.24 g/mol
Exact Mass260.03
IUPAC Name6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(C(F)(F)F)[nH]2)cn1
InChIInChI=1S/C9H7F3N4S/c1-16-4-5(3-13-16)6-2-7(17)15-8(14-6)9(10,11)12/h2-4H,1H3,(H,14,15,17)
InChIKeyXVYYPRVMRYKYJK-UHFFFAOYSA-N
XLogP2.56
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide
CID 137209325
cyclopropane;N'-methyl-2-[[[(E)-2-(1-methylpyrazol-4-yl)ethenyl]amino]methyl]-N-[(3E,5E)-7,7,7-trifluoro-4-methylhepta-1,3,5-trien-3-yl]prop-2-enimidamide
CID 144319122
7-fluoro-2-(1-methylpyrazol-4-yl)-4H-pyrido[1,2-a]pyrimidine
CID 151820760
(Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine
CID 177316698
6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106515845
5-fluoro-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-2-thione
CID 106515856
6-(1-ethylpyrazol-4-yl)-5-fluoro-1H-pyrimidine-2-thione
CID 106515924
6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106515979
5-fluoro-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-2-thione
CID 106515990
6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106716261
2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716292
6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106716308

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 106776744) is 6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc(C(F)(F)F)[nH]2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is XVYYPRVMRYKYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4S/c1-16-4-5(3-13-16)6-2-7(17)15-8(14-6)9(10,11)12/h2-4H,1H3,(H,14,15,17).
What are the key properties of 6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 260.24 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106776744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).