6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

C11H11F3N4S — CID 106716261

IUPAC6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(CCC(F)(F)F)[nH]2)cn1
InChIInChI=1S/C11H11F3N4S/c1-18-6-7(5-15-18)8-4-10(19)17-9(16-8)2-3-11(12,13)14/h4-6H,2-3H2,1H3,(H,16,17,19)
InChIKeyNKSDYLXQJHPNAQ-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.03
Rot. Bonds3

About 6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (PubChem CID 106716261) has the molecular formula C11H11F3N4S and a molecular weight of 288.30 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
PubChem CID106716261
Molecular FormulaC11H11F3N4S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC Name6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(CCC(F)(F)F)[nH]2)cn1
InChIInChI=1S/C11H11F3N4S/c1-18-6-7(5-15-18)8-4-10(19)17-9(16-8)2-3-11(12,13)14/h4-6H,2-3H2,1H3,(H,16,17,19)
InChIKeyNKSDYLXQJHPNAQ-UHFFFAOYSA-N
XLogP3.03
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.03
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

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
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
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
6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106716390
6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776744
6-(1-propylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776751

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (CID 106716261) is 6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc(CCC(F)(F)F)[nH]2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The InChIKey is NKSDYLXQJHPNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4S/c1-18-6-7(5-15-18)8-4-10(19)17-9(16-8)2-3-11(12,13)14/h4-6H,2-3H2,1H3,(H,16,17,19).
What are the key properties of 6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione has a molecular weight of 288.30 g/mol, XLogP of 3.03, 3 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-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).