6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione

C12H13FN2OS — CID 114119771

IUPAC6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
SMILESCOC1CC(n2c(=S)[nH]c3cc(F)ccc32)C1
InChIInChI=1S/C12H13FN2OS/c1-16-9-5-8(6-9)15-11-3-2-7(13)4-10(11)14-12(15)17/h2-4,8-9H,5-6H2,1H3,(H,14,17)
InChIKeyATZNOBZLWWBQAY-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.19
Rot. Bonds2

About 6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione

6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione (PubChem CID 114119771) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
PubChem CID114119771
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
SMILESCOC1CC(n2c(=S)[nH]c3cc(F)ccc32)C1
InChIInChI=1S/C12H13FN2OS/c1-16-9-5-8(6-9)15-11-3-2-7(13)4-10(11)14-12(15)17/h2-4,8-9H,5-6H2,1H3,(H,14,17)
InChIKeyATZNOBZLWWBQAY-UHFFFAOYSA-N
XLogP3.19
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.19
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 6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione (CID 114119771) is 6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione is COC1CC(n2c(=S)[nH]c3cc(F)ccc32)C1.
What is the InChIKey of 6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione?
The InChIKey is ATZNOBZLWWBQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-16-9-5-8(6-9)15-11-3-2-7(13)4-10(11)14-12(15)17/h2-4,8-9H,5-6H2,1H3,(H,14,17).
What are the key properties of 6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione?
6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione has a molecular weight of 252.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114119771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).