6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione

C14H19FN2OS — CID 63598397

IUPAC6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CCCC(C)C
InChIInChI=1S/C14H19FN2OS/c1-9(2)5-4-6-17-12-8-13(18-3)10(15)7-11(12)16-14(17)19/h7-9H,4-6H2,1-3H3,(H,16,19)
InChIKeyCKCRLPOGTDVLRN-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.28
Rot. Bonds5

About 6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione

6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione (PubChem CID 63598397) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
PubChem CID63598397
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CCCC(C)C
InChIInChI=1S/C14H19FN2OS/c1-9(2)5-4-6-17-12-8-13(18-3)10(15)7-11(12)16-14(17)19/h7-9H,4-6H2,1-3H3,(H,16,19)
InChIKeyCKCRLPOGTDVLRN-UHFFFAOYSA-N
XLogP4.28
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520845
6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione
CID 63598040
6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 63925915
3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599270
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
CID 107816859
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-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106019631
6-fluoro-5-methoxy-3-(2-pyridin-2-ylethyl)-1H-benzimidazole-2-thione
CID 63597511
3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
CID 106276676
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione (CID 63598397) is 6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2CCCC(C)C.
What is the InChIKey of 6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione?
The InChIKey is CKCRLPOGTDVLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-9(2)5-4-6-17-12-8-13(18-3)10(15)7-11(12)16-14(17)19/h7-9H,4-6H2,1-3H3,(H,16,19).
What are the key properties of 6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione has a molecular weight of 282.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63598397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).