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

C13H15FN2S2 — CID 106431342

IUPAC6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC=CCSCCn1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C13H15FN2S2/c1-3-5-18-6-4-16-12-7-9(2)10(14)8-11(12)15-13(16)17/h3,7-8H,1,4-6H2,2H3,(H,15,17)
InChIKeyQBQIEIHMRHAZKU-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.07
Rot. Bonds5

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

6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione (PubChem CID 106431342) has the molecular formula C13H15FN2S2 and a molecular weight of 282.41 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
PubChem CID106431342
Molecular FormulaC13H15FN2S2
Molecular Weight282.41 g/mol
Exact Mass282.07
IUPAC Name6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC=CCSCCn1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C13H15FN2S2/c1-3-5-18-6-4-16-12-7-9(2)10(14)8-11(12)15-13(16)17/h3,7-8H,1,4-6H2,2H3,(H,15,17)
InChIKeyQBQIEIHMRHAZKU-UHFFFAOYSA-N
XLogP4.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431374
5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431360
6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 114188050
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431371
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
N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 103592234
3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592315
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
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
CID 103592245
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione (CID 106431342) is 6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione is C=CCSCCn1c(=S)[nH]c2cc(F)c(C)cc21.
What is the InChIKey of 6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The InChIKey is QBQIEIHMRHAZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S2/c1-3-5-18-6-4-16-12-7-9(2)10(14)8-11(12)15-13(16)17/h3,7-8H,1,4-6H2,2H3,(H,15,17).
What are the key properties of 6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione has a molecular weight of 282.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106431342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).