2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione

C11H14N4S — CID 106515935

IUPAC2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2cnn(CC)c2)[nH]1
InChIInChI=1S/C11H14N4S/c1-3-10-13-9(5-11(16)14-10)8-6-12-15(4-2)7-8/h5-7H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyINSDAQSXIDFMIT-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.58
Rot. Bonds3

About 2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione

2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106515935) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106515935
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2cnn(CC)c2)[nH]1
InChIInChI=1S/C11H14N4S/c1-3-10-13-9(5-11(16)14-10)8-6-12-15(4-2)7-8/h5-7H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyINSDAQSXIDFMIT-UHFFFAOYSA-N
XLogP2.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.58
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

7-fluoro-2-(1-methylpyrazol-4-yl)-4H-pyrido[1,2-a]pyrimidine
CID 151820760
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
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
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
6-(1-ethylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 113844140

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione (CID 106515935) is 2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione is CCc1nc(=S)cc(-c2cnn(CC)c2)[nH]1.
What is the InChIKey of 2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is INSDAQSXIDFMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-3-10-13-9(5-11(16)14-10)8-6-12-15(4-2)7-8/h5-7H,3-4H2,1-2H3,(H,13,14,16).
What are the key properties of 2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione?
2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 234.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(1-ethylpyrazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).