7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione

C14H12FN3OS — CID 62990878

IUPAC7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc(Cn2c(=S)[nH]c3c(F)cccc32)ccn1
InChIInChI=1S/C14H12FN3OS/c1-19-12-7-9(5-6-16-12)8-18-11-4-2-3-10(15)13(11)17-14(18)20/h2-7H,8H2,1H3,(H,17,20)
InChIKeyGFHGEIJKPQOEGV-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.29
Rot. Bonds3

About 7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione

7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 62990878) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
PubChem CID62990878
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc(Cn2c(=S)[nH]c3c(F)cccc32)ccn1
InChIInChI=1S/C14H12FN3OS/c1-19-12-7-9(5-6-16-12)8-18-11-4-2-3-10(15)13(11)17-14(18)20/h2-7H,8H2,1H3,(H,17,20)
InChIKeyGFHGEIJKPQOEGV-UHFFFAOYSA-N
XLogP3.29
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione (CID 62990878) is 7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione is COc1cc(Cn2c(=S)[nH]c3c(F)cccc32)ccn1.
What is the InChIKey of 7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is GFHGEIJKPQOEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-19-12-7-9(5-6-16-12)8-18-11-4-2-3-10(15)13(11)17-14(18)20/h2-7H,8H2,1H3,(H,17,20).
What are the key properties of 7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione?
7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 289.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62990878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).