6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione

C11H8IN3OS — CID 81178039

IUPAC6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1Cc1ccon1
InChIInChI=1S/C11H8IN3OS/c12-7-1-2-10-9(5-7)13-11(17)15(10)6-8-3-4-16-14-8/h1-5H,6H2,(H,13,17)
InChIKeyHENSZBLTOQRIRJ-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.34
Rot. Bonds2

About 6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione

6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 81178039) has the molecular formula C11H8IN3OS and a molecular weight of 357.18 g/mol. Its IUPAC name is 6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID81178039
Molecular FormulaC11H8IN3OS
Molecular Weight357.18 g/mol
Exact Mass356.94
IUPAC Name6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1Cc1ccon1
InChIInChI=1S/C11H8IN3OS/c12-7-1-2-10-9(5-7)13-11(17)15(10)6-8-3-4-16-14-8/h1-5H,6H2,(H,13,17)
InChIKeyHENSZBLTOQRIRJ-UHFFFAOYSA-N
XLogP3.34
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione (CID 81178039) is 6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(I)ccc2n1Cc1ccon1.
What is the InChIKey of 6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is HENSZBLTOQRIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8IN3OS/c12-7-1-2-10-9(5-7)13-11(17)15(10)6-8-3-4-16-14-8/h1-5H,6H2,(H,13,17).
What are the key properties of 6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 357.18 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 81178039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).