6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione

C10H7BrN4OS — CID 114184727

IUPAC6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1Cc1ncon1
InChIInChI=1S/C10H7BrN4OS/c11-6-1-2-8-7(3-6)13-10(17)15(8)4-9-12-5-16-14-9/h1-3,5H,4H2,(H,13,17)
InChIKeyZVXUAVVWHPTYPB-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.89
Rot. Bonds2

About 6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione

6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 114184727) has the molecular formula C10H7BrN4OS and a molecular weight of 311.16 g/mol. Its IUPAC name is 6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID114184727
Molecular FormulaC10H7BrN4OS
Molecular Weight311.16 g/mol
Exact Mass309.95
IUPAC Name6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)ccc2n1Cc1ncon1
InChIInChI=1S/C10H7BrN4OS/c11-6-1-2-8-7(3-6)13-10(17)15(8)4-9-12-5-16-14-9/h1-3,5H,4H2,(H,13,17)
InChIKeyZVXUAVVWHPTYPB-UHFFFAOYSA-N
XLogP2.89
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.89
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 6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione (CID 114184727) is 6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Br)ccc2n1Cc1ncon1.
What is the InChIKey of 6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is ZVXUAVVWHPTYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4OS/c11-6-1-2-8-7(3-6)13-10(17)15(8)4-9-12-5-16-14-9/h1-3,5H,4H2,(H,13,17).
What are the key properties of 6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 311.16 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114184727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).