3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione

C17H18N2OS — CID 3000437

IUPAC3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
SMILESCCc1cc(CCc2nc3ccccc3o2)c(=S)[nH]c1C
InChIInChI=1S/C17H18N2OS/c1-3-12-10-13(17(21)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)20-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,21)
InChIKeyVRKMJGDGFOBMKJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.54
Rot. Bonds4

About 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione

3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione (PubChem CID 3000437) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
PubChem CID3000437
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
SMILESCCc1cc(CCc2nc3ccccc3o2)c(=S)[nH]c1C
InChIInChI=1S/C17H18N2OS/c1-3-12-10-13(17(21)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)20-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,21)
InChIKeyVRKMJGDGFOBMKJ-UHFFFAOYSA-N
XLogP4.54
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.54
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 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione?
The IUPAC name of 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione (CID 3000437) is 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione.
What is the SMILES notation for 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione?
The canonical SMILES for 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione is CCc1cc(CCc2nc3ccccc3o2)c(=S)[nH]c1C.
What is the InChIKey of 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione?
The InChIKey is VRKMJGDGFOBMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-3-12-10-13(17(21)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)20-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,21).
What are the key properties of 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione?
3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione has a molecular weight of 298.41 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione is sourced from PubChem (CID 3000437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).