2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione

C13H18N4S — CID 106516015

IUPAC2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(-c2cnn(CCC)c2)[nH]1
InChIInChI=1S/C13H18N4S/c1-3-5-12-15-11(7-13(18)16-12)10-8-14-17(9-10)6-4-2/h7-9H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyZSCNZZFNGZKZGO-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.37
Rot. Bonds5

About 2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione

2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106516015) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106516015
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)cc(-c2cnn(CCC)c2)[nH]1
InChIInChI=1S/C13H18N4S/c1-3-5-12-15-11(7-13(18)16-12)10-8-14-17(9-10)6-4-2/h7-9H,3-6H2,1-2H3,(H,15,16,18)
InChIKeyZSCNZZFNGZKZGO-UHFFFAOYSA-N
XLogP3.37
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.37
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 2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione (CID 106516015) is 2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione is CCCc1nc(=S)cc(-c2cnn(CCC)c2)[nH]1.
What is the InChIKey of 2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is ZSCNZZFNGZKZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-3-5-12-15-11(7-13(18)16-12)10-8-14-17(9-10)6-4-2/h7-9H,3-6H2,1-2H3,(H,15,16,18).
What are the key properties of 2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione?
2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 262.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).