3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione

C13H17ClN2OS — CID 113458959

IUPAC3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
SMILESCCCCOCCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H17ClN2OS/c1-2-3-8-17-9-7-16-11-6-4-5-10(14)12(11)15-13(16)18/h4-6H,2-3,7-9H2,1H3,(H,15,18)
InChIKeyCWCKHVZZTUWPHN-UHFFFAOYSA-N
MW284.81 g/mol
LogP4.17
Rot. Bonds6

About 3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione

3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione (PubChem CID 113458959) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
PubChem CID113458959
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
SMILESCCCCOCCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H17ClN2OS/c1-2-3-8-17-9-7-16-11-6-4-5-10(14)12(11)15-13(16)18/h4-6H,2-3,7-9H2,1H3,(H,15,18)
InChIKeyCWCKHVZZTUWPHN-UHFFFAOYSA-N
XLogP4.17
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 114184777
7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 104836459
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
CID 106235969
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836653
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
CID 113392980
7-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929
7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114095394

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione (CID 113458959) is 3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione is CCCCOCCn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione?
The InChIKey is CWCKHVZZTUWPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-2-3-8-17-9-7-16-11-6-4-5-10(14)12(11)15-13(16)18/h4-6H,2-3,7-9H2,1H3,(H,15,18).
What are the key properties of 3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione?
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione has a molecular weight of 284.81 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 113458959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).