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

C14H19ClN2S — CID 113287669

IUPAC4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
SMILESCC(C)CCCCn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C14H19ClN2S/c1-10(2)6-3-4-9-17-13-11(15)7-5-8-12(13)16-14(17)18/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,16,18)
InChIKeyDCVQXMAVFNVBKT-UHFFFAOYSA-N
MW282.84 g/mol
LogP5.18
Rot. Bonds5

About 4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione

4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione (PubChem CID 113287669) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
PubChem CID113287669
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
SMILESCC(C)CCCCn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C14H19ClN2S/c1-10(2)6-3-4-9-17-13-11(15)7-5-8-12(13)16-14(17)18/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,16,18)
InChIKeyDCVQXMAVFNVBKT-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

4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 43659819
4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
CID 55222052
4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689450
3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79290049
4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 80688561
4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318454
3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
CID 106276664
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione (CID 113287669) is 4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione is CC(C)CCCCn1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione?
The InChIKey is DCVQXMAVFNVBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-10(2)6-3-4-9-17-13-11(15)7-5-8-12(13)16-14(17)18/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,16,18).
What are the key properties of 4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione?
4-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 4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113287669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).