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

C11H13ClN2OS — CID 104836286

IUPAC7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
SMILESCCOCCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C11H13ClN2OS/c1-2-15-7-6-14-9-5-3-4-8(12)10(9)13-11(14)16/h3-5H,2,6-7H2,1H3,(H,13,16)
InChIKeyQDQNMPUMLAJXEE-UHFFFAOYSA-N
MW256.76 g/mol
LogP3.39
Rot. Bonds4

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

7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione (PubChem CID 104836286) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
PubChem CID104836286
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
SMILESCCOCCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C11H13ClN2OS/c1-2-15-7-6-14-9-5-3-4-8(12)10(9)13-11(14)16/h3-5H,2,6-7H2,1H3,(H,13,16)
InChIKeyQDQNMPUMLAJXEE-UHFFFAOYSA-N
XLogP3.39
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 53.39
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

3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959
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-hexyl-1H-benzimidazole-2-thione
CID 104836501
7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 104836459
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-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
CID 106235969
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236037

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione (CID 104836286) is 7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione is CCOCCn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione?
The InChIKey is QDQNMPUMLAJXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-2-15-7-6-14-9-5-3-4-8(12)10(9)13-11(14)16/h3-5H,2,6-7H2,1H3,(H,13,16).
What are the key properties of 7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione?
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione has a molecular weight of 256.76 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).