5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione

C11H14N4S — CID 106476853

IUPAC5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2ccn(C)n2)nc1=S
InChIInChI=1S/C11H14N4S/c1-4-8-7(2)12-10(13-11(8)16)9-5-6-15(3)14-9/h5-6H,4H2,1-3H3,(H,12,13,16)
InChIKeyHLCCWTJYLYDYOT-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.41
Rot. Bonds2

About 5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione

5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106476853) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione
PubChem CID106476853
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2ccn(C)n2)nc1=S
InChIInChI=1S/C11H14N4S/c1-4-8-7(2)12-10(13-11(8)16)9-5-6-15(3)14-9/h5-6H,4H2,1-3H3,(H,12,13,16)
InChIKeyHLCCWTJYLYDYOT-UHFFFAOYSA-N
XLogP2.41
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione (CID 106476853) is 5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(-c2ccn(C)n2)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is HLCCWTJYLYDYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-4-8-7(2)12-10(13-11(8)16)9-5-6-15(3)14-9/h5-6H,4H2,1-3H3,(H,12,13,16).
What are the key properties of 5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 234.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).