3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

C14H10ClFN2OS — CID 63599271

IUPAC3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1ccccc1Cl
InChIInChI=1S/C14H10ClFN2OS/c1-19-13-7-12-10(6-9(13)16)17-14(20)18(12)11-5-3-2-4-8(11)15/h2-7H,1H3,(H,17,20)
InChIKeyJNPORJYORHEBAH-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.49
Rot. Bonds2

About 3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 63599271) has the molecular formula C14H10ClFN2OS and a molecular weight of 308.77 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID63599271
Molecular FormulaC14H10ClFN2OS
Molecular Weight308.77 g/mol
Exact Mass308.02
IUPAC Name3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1ccccc1Cl
InChIInChI=1S/C14H10ClFN2OS/c1-19-13-7-12-10(6-9(13)16)17-14(20)18(12)11-5-3-2-4-8(11)15/h2-7H,1H3,(H,17,20)
InChIKeyJNPORJYORHEBAH-UHFFFAOYSA-N
XLogP4.49
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.49
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-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 63599271) is 3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is JNPORJYORHEBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2OS/c1-19-13-7-12-10(6-9(13)16)17-14(20)18(12)11-5-3-2-4-8(11)15/h2-7H,1H3,(H,17,20).
What are the key properties of 3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 308.77 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 63599271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).