6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione

C15H16N2OS — CID 106522327

IUPAC6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione
SMILESCOc1c(-c2ccccc2C2CCC2)[nH]cnc1=S
InChIInChI=1S/C15H16N2OS/c1-18-14-13(16-9-17-15(14)19)12-8-3-2-7-11(12)10-5-4-6-10/h2-3,7-10H,4-6H2,1H3,(H,16,17,19)
InChIKeyXVEAFWCBVNIPBV-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.08
Rot. Bonds3

About 6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione

6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione (PubChem CID 106522327) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione
PubChem CID106522327
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione
SMILESCOc1c(-c2ccccc2C2CCC2)[nH]cnc1=S
InChIInChI=1S/C15H16N2OS/c1-18-14-13(16-9-17-15(14)19)12-8-3-2-7-11(12)10-5-4-6-10/h2-3,7-10H,4-6H2,1H3,(H,16,17,19)
InChIKeyXVEAFWCBVNIPBV-UHFFFAOYSA-N
XLogP4.08
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.08
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-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione (CID 106522327) is 6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione is COc1c(-c2ccccc2C2CCC2)[nH]cnc1=S.
What is the InChIKey of 6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione?
The InChIKey is XVEAFWCBVNIPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-18-14-13(16-9-17-15(14)19)12-8-3-2-7-11(12)10-5-4-6-10/h2-3,7-10H,4-6H2,1H3,(H,16,17,19).
What are the key properties of 6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione?
6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione has a molecular weight of 272.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione is sourced from PubChem (CID 106522327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).