2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione

C12H11N3O2S — CID 106522429

IUPAC2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCOc1nc(=S)nc(-c2cccc3c2OCC3)[nH]1
InChIInChI=1S/C12H11N3O2S/c1-16-11-13-10(14-12(18)15-11)8-4-2-3-7-5-6-17-9(7)8/h2-4H,5-6H2,1H3,(H,13,14,15,18)
InChIKeyYCBITDXTYFMRKH-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.14
Rot. Bonds2

About 2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione

2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione (PubChem CID 106522429) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione
PubChem CID106522429
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione
SMILESCOc1nc(=S)nc(-c2cccc3c2OCC3)[nH]1
InChIInChI=1S/C12H11N3O2S/c1-16-11-13-10(14-12(18)15-11)8-4-2-3-7-5-6-17-9(7)8/h2-4H,5-6H2,1H3,(H,13,14,15,18)
InChIKeyYCBITDXTYFMRKH-UHFFFAOYSA-N
XLogP2.14
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dichlorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106514087
2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106521207
2-(furan-2-yl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106518179
3-(2,3-dihydro-1-benzofuran-7-yl)-5-(methoxymethyl)-1-methyl-1,2,4-triazole
CID 157016449
7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 23543625
4-chloro-6-(2,3-dihydro-1-benzofuran-7-yl)-5-methoxypyrimidine
CID 114747133
2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106516642
4-(2,3-dihydro-1-benzofuran-7-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136955750
8-(2,3-dihydro-1-benzofuran-7-yl)-2-methylquinazoline
CID 145234099
6-methoxy-2,3-dihydro-1-benzofuran-7-thiol
CID 168942495
5-(2,3-dihydro-1-benzofuran-7-yl)-1H-pyrazol-3-amine
CID 117290116
ethane;7-phenyl-2,3-dihydro-1-benzofuran;propane
CID 143222384

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione (CID 106522429) is 2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione is COc1nc(=S)nc(-c2cccc3c2OCC3)[nH]1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione?
The InChIKey is YCBITDXTYFMRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-16-11-13-10(14-12(18)15-11)8-4-2-3-7-5-6-17-9(7)8/h2-4H,5-6H2,1H3,(H,13,14,15,18).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione?
2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione has a molecular weight of 261.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-7-yl)-6-methoxy-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 106522429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).