6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione

C13H15FN2OS — CID 114113658

IUPAC6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione
SMILESCC1(n2c(=S)[nH]c3cc(F)ccc32)CCCOC1
InChIInChI=1S/C13H15FN2OS/c1-13(5-2-6-17-8-13)16-11-4-3-9(14)7-10(11)15-12(16)18/h3-4,7H,2,5-6,8H2,1H3,(H,15,18)
InChIKeyBROYLPSVVBLFIS-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.36
Rot. Bonds1

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

6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 114113658) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione
PubChem CID114113658
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione
SMILESCC1(n2c(=S)[nH]c3cc(F)ccc32)CCCOC1
InChIInChI=1S/C13H15FN2OS/c1-13(5-2-6-17-8-13)16-11-4-3-9(14)7-10(11)15-12(16)18/h3-4,7H,2,5-6,8H2,1H3,(H,15,18)
InChIKeyBROYLPSVVBLFIS-UHFFFAOYSA-N
XLogP3.36
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.36
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-methyloxan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione (CID 114113658) is 6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione is CC1(n2c(=S)[nH]c3cc(F)ccc32)CCCOC1.
What is the InChIKey of 6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is BROYLPSVVBLFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-13(5-2-6-17-8-13)16-11-4-3-9(14)7-10(11)15-12(16)18/h3-4,7H,2,5-6,8H2,1H3,(H,15,18).
What are the key properties of 6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione?
6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 266.34 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-methyloxan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114113658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).