3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

C16H21FN2OS — CID 103592315

IUPAC3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2CCOC1CCCCC1
InChIInChI=1S/C16H21FN2OS/c1-11-9-15-14(10-13(11)17)18-16(21)19(15)7-8-20-12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3,(H,18,21)
InChIKeyOPGKDPIXMHMSIG-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.50
Rot. Bonds4

About 3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592315) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592315
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2CCOC1CCCCC1
InChIInChI=1S/C16H21FN2OS/c1-11-9-15-14(10-13(11)17)18-16(21)19(15)7-8-20-12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3,(H,18,21)
InChIKeyOPGKDPIXMHMSIG-UHFFFAOYSA-N
XLogP4.50
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.50
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-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 103592383
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
CID 103592245
1-(2-cyclopentyloxyethyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295839
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342
6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 103592296
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592073
5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737718
3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592526
N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 103592234
6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106019631
3-[(3-ethylthiophen-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592398

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592315) is 3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2CCOC1CCCCC1.
What is the InChIKey of 3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is OPGKDPIXMHMSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-11-9-15-14(10-13(11)17)18-16(21)19(15)7-8-20-12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3,(H,18,21).
What are the key properties of 3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 308.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).