6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione

C14H19ClN2S — CID 115326352

IUPAC6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
SMILESCC(C)CCCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C14H19ClN2S/c1-10(2)5-3-4-8-17-13-7-6-11(15)9-12(13)16-14(17)18/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyUVYFUHLAHJSGOM-UHFFFAOYSA-N
MW282.84 g/mol
LogP5.18
Rot. Bonds5

About 6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione

6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione (PubChem CID 115326352) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
PubChem CID115326352
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
SMILESCC(C)CCCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C14H19ClN2S/c1-10(2)5-3-4-8-17-13-7-6-11(15)9-12(13)16-14(17)18/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyUVYFUHLAHJSGOM-UHFFFAOYSA-N
XLogP5.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.84
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005824
6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
CID 43659274
6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82943549
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
CID 107816859
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
CID 63546914
4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 113287669
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43659542
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312
6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione (CID 115326352) is 6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione is CC(C)CCCCn1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione?
The InChIKey is UVYFUHLAHJSGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-10(2)5-3-4-8-17-13-7-6-11(15)9-12(13)16-14(17)18/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,18).
What are the key properties of 6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione?
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione has a molecular weight of 282.84 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115326352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).