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

C17H20N2S — CID 106522369

IUPAC6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1c(-c2ccccc2C2CCC2)[nH]cnc1=S
InChIInChI=1S/C17H20N2S/c1-11(2)15-16(18-10-19-17(15)20)14-9-4-3-8-13(14)12-6-5-7-12/h3-4,8-12H,5-7H2,1-2H3,(H,18,19,20)
InChIKeyNNZGBLNJXIDXEO-UHFFFAOYSA-N
MW284.43 g/mol
LogP5.20
Rot. Bonds3

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

6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106522369) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106522369
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1c(-c2ccccc2C2CCC2)[nH]cnc1=S
InChIInChI=1S/C17H20N2S/c1-11(2)15-16(18-10-19-17(15)20)14-9-4-3-8-13(14)12-6-5-7-12/h3-4,8-12H,5-7H2,1-2H3,(H,18,19,20)
InChIKeyNNZGBLNJXIDXEO-UHFFFAOYSA-N
XLogP5.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106522369) is 6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1c(-c2ccccc2C2CCC2)[nH]cnc1=S.
What is the InChIKey of 6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is NNZGBLNJXIDXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-11(2)15-16(18-10-19-17(15)20)14-9-4-3-8-13(14)12-6-5-7-12/h3-4,8-12H,5-7H2,1-2H3,(H,18,19,20).
What are the key properties of 6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 284.43 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclobutylphenyl)-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106522369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).