6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione

C12H15FN2O3S2 — CID 63598040

IUPAC6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CCCS(C)(=O)=O
InChIInChI=1S/C12H15FN2O3S2/c1-18-11-7-10-9(6-8(11)13)14-12(19)15(10)4-3-5-20(2,16)17/h6-7H,3-5H2,1-2H3,(H,14,19)
InChIKeyYACLMOTYWYGNRM-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.28
Rot. Bonds5

About 6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione

6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione (PubChem CID 63598040) has the molecular formula C12H15FN2O3S2 and a molecular weight of 318.40 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione
PubChem CID63598040
Molecular FormulaC12H15FN2O3S2
Molecular Weight318.40 g/mol
Exact Mass318.05
IUPAC Name6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CCCS(C)(=O)=O
InChIInChI=1S/C12H15FN2O3S2/c1-18-11-7-10-9(6-8(11)13)14-12(19)15(10)4-3-5-20(2,16)17/h6-7H,3-5H2,1-2H3,(H,14,19)
InChIKeyYACLMOTYWYGNRM-UHFFFAOYSA-N
XLogP2.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
CID 63598397
6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520845
3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599270
6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 63599798
6-fluoro-5-methoxy-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831218
3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599267
6-fluoro-5-methoxy-3-(2-pyridin-2-ylethyl)-1H-benzimidazole-2-thione
CID 63597511
6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106019631
3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
CID 106276676
3-[(2-bromophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63597685
6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585808
3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63683556

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione (CID 63598040) is 6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2CCCS(C)(=O)=O.
What is the InChIKey of 6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione?
The InChIKey is YACLMOTYWYGNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S2/c1-18-11-7-10-9(6-8(11)13)14-12(19)15(10)4-3-5-20(2,16)17/h6-7H,3-5H2,1-2H3,(H,14,19).
What are the key properties of 6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione has a molecular weight of 318.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63598040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).