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

C15H21FN2OS — CID 63925915

IUPAC6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2C(C)CCC(C)C
InChIInChI=1S/C15H21FN2OS/c1-9(2)5-6-10(3)18-13-8-14(19-4)11(16)7-12(13)17-15(18)20/h7-10H,5-6H2,1-4H3,(H,17,20)
InChIKeyKEQJXDPURKILFA-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.84
Rot. Bonds5

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

6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 63925915) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
PubChem CID63925915
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2C(C)CCC(C)C
InChIInChI=1S/C15H21FN2OS/c1-9(2)5-6-10(3)18-13-8-14(19-4)11(16)7-12(13)17-15(18)20/h7-10H,5-6H2,1-4H3,(H,17,20)
InChIKeyKEQJXDPURKILFA-UHFFFAOYSA-N
XLogP4.84
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.84
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-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
CID 63598397
6-fluoro-5-methoxy-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 63598387
5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 66100129
6-iodo-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66080342
3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501929
6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
CID 103592493
3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102291
4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 63926118
5-fluoro-6-methoxy-1-(5-methylhexan-2-yl)benzimidazol-2-amine
CID 63924917
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione (CID 63925915) is 6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2C(C)CCC(C)C.
What is the InChIKey of 6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is KEQJXDPURKILFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-9(2)5-6-10(3)18-13-8-14(19-4)11(16)7-12(13)17-15(18)20/h7-10H,5-6H2,1-4H3,(H,17,20).
What are the key properties of 6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 296.41 g/mol, XLogP of 4.84, 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-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63925915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).