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

C14H12N2O2S — CID 106477762

IUPAC2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(-c2cc3ccccc3o2)[nH]1
InChIInChI=1S/C14H12N2O2S/c1-17-8-10-7-13(19)16-14(15-10)12-6-9-4-2-3-5-11(9)18-12/h2-7H,8H2,1H3,(H,15,16,19)
InChIKeyYKAUXGOBOYLQNY-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.70
Rot. Bonds3

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

2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477762) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477762
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(-c2cc3ccccc3o2)[nH]1
InChIInChI=1S/C14H12N2O2S/c1-17-8-10-7-13(19)16-14(15-10)12-6-9-4-2-3-5-11(9)18-12/h2-7H,8H2,1H3,(H,15,16,19)
InChIKeyYKAUXGOBOYLQNY-UHFFFAOYSA-N
XLogP3.70
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(methoxymethyl)-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione
CID 106477617
6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione
CID 106477664
[2-(1-benzofuran-2-yl)-1H-imidazol-5-yl]methanamine
CID 63108798
2-(1-benzofuran-2-yl)-6-methoxy-1H-benzimidazole
CID 65017699
2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477596
2-(1-benzofuran-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66302004
2-(1-benzofuran-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63613792
5-(1-benzofuran-2-yl)-2-ethyl-4-methoxy-1H-imidazole
CID 154283969
6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106477678
6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106477616
methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate
CID 106477619
2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477795

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477762) is 2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(-c2cc3ccccc3o2)[nH]1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is YKAUXGOBOYLQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-17-8-10-7-13(19)16-14(15-10)12-6-9-4-2-3-5-11(9)18-12/h2-7H,8H2,1H3,(H,15,16,19).
What are the key properties of 2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 272.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).