3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione

C12H8N2OS — CID 137177094

IUPAC3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione
SMILESS=c1[nH]cccc1-c1nc2ccccc2o1
InChIInChI=1S/C12H8N2OS/c16-12-8(4-3-7-13-12)11-14-9-5-1-2-6-10(9)15-11/h1-7H,(H,13,16)
InChIKeyUGULIRIVNDXBOV-UHFFFAOYSA-N
MW228.28 g/mol
LogP3.55
Rot. Bonds1

About 3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione

3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione (PubChem CID 137177094) has the molecular formula C12H8N2OS and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione
PubChem CID137177094
Molecular FormulaC12H8N2OS
Molecular Weight228.28 g/mol
Exact Mass228.04
IUPAC Name3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione
SMILESS=c1[nH]cccc1-c1nc2ccccc2o1
InChIInChI=1S/C12H8N2OS/c16-12-8(4-3-7-13-12)11-14-9-5-1-2-6-10(9)15-11/h1-7H,(H,13,16)
InChIKeyUGULIRIVNDXBOV-UHFFFAOYSA-N
XLogP3.55
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
2-(1H-benzimidazol-4-yl)-1,3-benzoxazole
CID 19842994
2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 58230863
3-(1,3-benzoxazol-2-yl)-1H-pyridin-4-one
CID 140696136
6-(1,3-benzoxazol-2-yl)benzo[de]isoquinoline-1,3-dione
CID 155420196
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
[2-(1,3-benzoxazol-2-yl)phenyl]iminoazanide;zinc
CID 155109070
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzoxazole
CID 147257373

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione (CID 137177094) is 3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione is S=c1[nH]cccc1-c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione?
The InChIKey is UGULIRIVNDXBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2OS/c16-12-8(4-3-7-13-12)11-14-9-5-1-2-6-10(9)15-11/h1-7H,(H,13,16).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione?
3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione has a molecular weight of 228.28 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-1H-pyridine-2-thione is sourced from PubChem (CID 137177094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).