3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione

C15H13FN2OS — CID 63547109

IUPAC3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCOc1cc(F)ccc1-n1c(=S)[nH]c2cc(C)ccc21
InChIInChI=1S/C15H13FN2OS/c1-9-3-5-12-11(7-9)17-15(20)18(12)13-6-4-10(16)8-14(13)19-2/h3-8H,1-2H3,(H,17,20)
InChIKeyWUIAVPXTCKBKJI-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.14
Rot. Bonds2

About 3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione

3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione (PubChem CID 63547109) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
PubChem CID63547109
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCOc1cc(F)ccc1-n1c(=S)[nH]c2cc(C)ccc21
InChIInChI=1S/C15H13FN2OS/c1-9-3-5-12-11(7-9)17-15(20)18(12)13-6-4-10(16)8-14(13)19-2/h3-8H,1-2H3,(H,17,20)
InChIKeyWUIAVPXTCKBKJI-UHFFFAOYSA-N
XLogP4.14
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.14
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-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione (CID 63547109) is 3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione is COc1cc(F)ccc1-n1c(=S)[nH]c2cc(C)ccc21.
What is the InChIKey of 3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is WUIAVPXTCKBKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-9-3-5-12-11(7-9)17-15(20)18(12)13-6-4-10(16)8-14(13)19-2/h3-8H,1-2H3,(H,17,20).
What are the key properties of 3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione?
3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 288.35 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).