3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

C12H13FN2OS — CID 55215883

IUPAC3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2C1CCC1
InChIInChI=1S/C12H13FN2OS/c1-16-11-6-10-9(5-8(11)13)14-12(17)15(10)7-3-2-4-7/h5-7H,2-4H2,1H3,(H,14,17)
InChIKeyOPNVSRSHOBJFDM-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.57
Rot. Bonds2

About 3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 55215883) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID55215883
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2C1CCC1
InChIInChI=1S/C12H13FN2OS/c1-16-11-6-10-9(5-8(11)13)14-12(17)15(10)7-3-2-4-7/h5-7H,2-4H2,1H3,(H,14,17)
InChIKeyOPNVSRSHOBJFDM-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 55215883) is 3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2C1CCC1.
What is the InChIKey of 3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is OPNVSRSHOBJFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-16-11-6-10-9(5-8(11)13)14-12(17)15(10)7-3-2-4-7/h5-7H,2-4H2,1H3,(H,14,17).
What are the key properties of 3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 252.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 55215883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).