7-chloro-3-hexyl-1H-benzimidazole-2-thione

C13H17ClN2S — CID 104836501

IUPAC7-chloro-3-hexyl-1H-benzimidazole-2-thione
SMILESCCCCCCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H17ClN2S/c1-2-3-4-5-9-16-11-8-6-7-10(14)12(11)15-13(16)17/h6-8H,2-5,9H2,1H3,(H,15,17)
InChIKeyJHRFUPPUOWPJFN-UHFFFAOYSA-N
MW268.81 g/mol
LogP4.93
Rot. Bonds5

About 7-chloro-3-hexyl-1H-benzimidazole-2-thione

7-chloro-3-hexyl-1H-benzimidazole-2-thione (PubChem CID 104836501) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 7-chloro-3-hexyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-hexyl-1H-benzimidazole-2-thione
PubChem CID104836501
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name7-chloro-3-hexyl-1H-benzimidazole-2-thione
SMILESCCCCCCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H17ClN2S/c1-2-3-4-5-9-16-11-8-6-7-10(14)12(11)15-13(16)17/h6-8H,2-5,9H2,1H3,(H,15,17)
InChIKeyJHRFUPPUOWPJFN-UHFFFAOYSA-N
XLogP4.93
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 54.93
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

3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
CID 106235969
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
CID 113392980
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 104836659
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 104836650
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-hexyl-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-hexyl-1H-benzimidazole-2-thione (CID 104836501) is 7-chloro-3-hexyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-hexyl-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-hexyl-1H-benzimidazole-2-thione is CCCCCCn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-hexyl-1H-benzimidazole-2-thione?
The InChIKey is JHRFUPPUOWPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-2-3-4-5-9-16-11-8-6-7-10(14)12(11)15-13(16)17/h6-8H,2-5,9H2,1H3,(H,15,17).
What are the key properties of 7-chloro-3-hexyl-1H-benzimidazole-2-thione?
7-chloro-3-hexyl-1H-benzimidazole-2-thione has a molecular weight of 268.81 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-hexyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).