4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione

C13H10N2OS — CID 116894725

IUPAC4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione
SMILESCc1cc(-c2coc3ccccc23)nc(=S)[nH]1
InChIInChI=1S/C13H10N2OS/c1-8-6-11(15-13(17)14-8)10-7-16-12-5-3-2-4-9(10)12/h2-7H,1H3,(H,14,15,17)
InChIKeyGPAMLEQABJXNHD-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.86
Rot. Bonds1

About 4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione

4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione (PubChem CID 116894725) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione
PubChem CID116894725
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione
SMILESCc1cc(-c2coc3ccccc23)nc(=S)[nH]1
InChIInChI=1S/C13H10N2OS/c1-8-6-11(15-13(17)14-8)10-7-16-12-5-3-2-4-9(10)12/h2-7H,1H3,(H,14,15,17)
InChIKeyGPAMLEQABJXNHD-UHFFFAOYSA-N
XLogP3.86
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.86
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 4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione (CID 116894725) is 4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione is Cc1cc(-c2coc3ccccc23)nc(=S)[nH]1.
What is the InChIKey of 4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione?
The InChIKey is GPAMLEQABJXNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-8-6-11(15-13(17)14-8)10-7-16-12-5-3-2-4-9(10)12/h2-7H,1H3,(H,14,15,17).
What are the key properties of 4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione?
4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione has a molecular weight of 242.30 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 116894725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).