2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

C15H14N2OS — CID 106478294

IUPAC2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2coc3ccccc23)nc(=S)c1C
InChIInChI=1S/C15H14N2OS/c1-3-12-9(2)15(19)17-14(16-12)11-8-18-13-7-5-4-6-10(11)13/h4-8H,3H2,1-2H3,(H,16,17,19)
InChIKeyZWVFGBUNWDDDCN-UHFFFAOYSA-N
MW270.36 g/mol
LogP4.42
Rot. Bonds2

About 2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione

2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106478294) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106478294
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2coc3ccccc23)nc(=S)c1C
InChIInChI=1S/C15H14N2OS/c1-3-12-9(2)15(19)17-14(16-12)11-8-18-13-7-5-4-6-10(11)13/h4-8H,3H2,1-2H3,(H,16,17,19)
InChIKeyZWVFGBUNWDDDCN-UHFFFAOYSA-N
XLogP4.42
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 54.42
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 2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (CID 106478294) is 2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is CCc1[nH]c(-c2coc3ccccc23)nc(=S)c1C.
What is the InChIKey of 2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is ZWVFGBUNWDDDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-3-12-9(2)15(19)17-14(16-12)11-8-18-13-7-5-4-6-10(11)13/h4-8H,3H2,1-2H3,(H,16,17,19).
What are the key properties of 2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 270.36 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).