6-(2-propoxyphenyl)-1H-pyrimidine-4-thione

C13H14N2OS — CID 106521585

IUPAC6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
SMILESCCCOc1ccccc1-c1cc(=S)nc[nH]1
InChIInChI=1S/C13H14N2OS/c1-2-7-16-12-6-4-3-5-10(12)11-8-13(17)15-9-14-11/h3-6,8-9H,2,7H2,1H3,(H,14,15,17)
InChIKeyZJLUUMFCMJLEND-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.59
Rot. Bonds4

About 6-(2-propoxyphenyl)-1H-pyrimidine-4-thione

6-(2-propoxyphenyl)-1H-pyrimidine-4-thione (PubChem CID 106521585) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 6-(2-propoxyphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
PubChem CID106521585
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
SMILESCCCOc1ccccc1-c1cc(=S)nc[nH]1
InChIInChI=1S/C13H14N2OS/c1-2-7-16-12-6-4-3-5-10(12)11-8-13(17)15-9-14-11/h3-6,8-9H,2,7H2,1H3,(H,14,15,17)
InChIKeyZJLUUMFCMJLEND-UHFFFAOYSA-N
XLogP3.59
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(2-propoxyphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-propoxyphenyl)-1H-pyrimidine-4-thione (CID 106521585) is 6-(2-propoxyphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-propoxyphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-propoxyphenyl)-1H-pyrimidine-4-thione is CCCOc1ccccc1-c1cc(=S)nc[nH]1.
What is the InChIKey of 6-(2-propoxyphenyl)-1H-pyrimidine-4-thione?
The InChIKey is ZJLUUMFCMJLEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-7-16-12-6-4-3-5-10(12)11-8-13(17)15-9-14-11/h3-6,8-9H,2,7H2,1H3,(H,14,15,17).
What are the key properties of 6-(2-propoxyphenyl)-1H-pyrimidine-4-thione?
6-(2-propoxyphenyl)-1H-pyrimidine-4-thione has a molecular weight of 246.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-propoxyphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).