2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione

C12H8FN3O2S — CID 106521846

IUPAC2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCOc1nc(=S)nc(-c2cc3cc(F)ccc3o2)[nH]1
InChIInChI=1S/C12H8FN3O2S/c1-17-11-14-10(15-12(19)16-11)9-5-6-4-7(13)2-3-8(6)18-9/h2-5H,1H3,(H,14,15,16,19)
InChIKeyXOEJITQGTJTBBO-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.10
Rot. Bonds2

About 2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione

2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione (PubChem CID 106521846) has the molecular formula C12H8FN3O2S and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione
PubChem CID106521846
Molecular FormulaC12H8FN3O2S
Molecular Weight277.28 g/mol
Exact Mass277.03
IUPAC Name2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCOc1nc(=S)nc(-c2cc3cc(F)ccc3o2)[nH]1
InChIInChI=1S/C12H8FN3O2S/c1-17-11-14-10(15-12(19)16-11)9-5-6-4-7(13)2-3-8(6)18-9/h2-5H,1H3,(H,14,15,16,19)
InChIKeyXOEJITQGTJTBBO-UHFFFAOYSA-N
XLogP3.10
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione (CID 106521846) is 2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione is COc1nc(=S)nc(-c2cc3cc(F)ccc3o2)[nH]1.
What is the InChIKey of 2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The InChIKey is XOEJITQGTJTBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2S/c1-17-11-14-10(15-12(19)16-11)9-5-6-4-7(13)2-3-8(6)18-9/h2-5H,1H3,(H,14,15,16,19).
What are the key properties of 2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione?
2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione has a molecular weight of 277.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1-benzofuran-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 106521846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).