6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione

C13H17FN2S2 — CID 103592493

IUPAC6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCSCCC(C)n1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C13H17FN2S2/c1-8-6-12-11(7-10(8)14)15-13(17)16(12)9(2)4-5-18-3/h6-7,9H,4-5H2,1-3H3,(H,15,17)
InChIKeyNVXOXPGBHRCRGP-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.46
Rot. Bonds4

About 6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione

6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 103592493) has the molecular formula C13H17FN2S2 and a molecular weight of 284.43 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
PubChem CID103592493
Molecular FormulaC13H17FN2S2
Molecular Weight284.43 g/mol
Exact Mass284.08
IUPAC Name6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCSCCC(C)n1c(=S)[nH]c2cc(F)c(C)cc21
InChIInChI=1S/C13H17FN2S2/c1-8-6-12-11(7-10(8)14)15-13(17)16(12)9(2)4-5-18-3/h6-7,9H,4-5H2,1-3H3,(H,15,17)
InChIKeyNVXOXPGBHRCRGP-UHFFFAOYSA-N
XLogP4.46
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.46
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-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592317
7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
CID 113477786
5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 66100129
6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 63925915
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592195
3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102291
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
CID 103592245
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545133

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione (CID 103592493) is 6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione is CSCCC(C)n1c(=S)[nH]c2cc(F)c(C)cc21.
What is the InChIKey of 6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is NVXOXPGBHRCRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S2/c1-8-6-12-11(7-10(8)14)15-13(17)16(12)9(2)4-5-18-3/h6-7,9H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione?
6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 284.43 g/mol, XLogP of 4.46, 4 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-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).