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

C14H12FN3OS — CID 62991053

IUPAC5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc(Cn2c(=S)[nH]c3ccc(F)cc32)ccn1
InChIInChI=1S/C14H12FN3OS/c1-19-13-6-9(4-5-16-13)8-18-12-7-10(15)2-3-11(12)17-14(18)20/h2-7H,8H2,1H3,(H,17,20)
InChIKeyRHDZIXMFCQOYEI-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.29
Rot. Bonds3

About 5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione

5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 62991053) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
PubChem CID62991053
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc(Cn2c(=S)[nH]c3ccc(F)cc32)ccn1
InChIInChI=1S/C14H12FN3OS/c1-19-13-6-9(4-5-16-13)8-18-12-7-10(15)2-3-11(12)17-14(18)20/h2-7H,8H2,1H3,(H,17,20)
InChIKeyRHDZIXMFCQOYEI-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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Related Compounds

7-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62990878
5-fluoro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 62378537
5-chloro-3-[(6-methoxy-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 115470091
3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 106034306
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79241740
3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152
3-[(3-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61410601
5-methoxy-3-[(3-methylphenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321749
3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599267
6-fluoro-3-[(2-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 63302657
3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66063923
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione (CID 62991053) is 5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione is COc1cc(Cn2c(=S)[nH]c3ccc(F)cc32)ccn1.
What is the InChIKey of 5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is RHDZIXMFCQOYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-19-13-6-9(4-5-16-13)8-18-12-7-10(15)2-3-11(12)17-14(18)20/h2-7H,8H2,1H3,(H,17,20).
What are the key properties of 5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione?
5-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 5-fluoro-3-[(2-methoxy-4-pyridinyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62991053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).