4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione

C12H15ClN2OS — CID 43660096

IUPAC4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
SMILESCCOCCCn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C12H15ClN2OS/c1-2-16-8-4-7-15-11-9(13)5-3-6-10(11)14-12(15)17/h3,5-6H,2,4,7-8H2,1H3,(H,14,17)
InChIKeyUXSGHSBFVCBIBN-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.78
Rot. Bonds5

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

4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione (PubChem CID 43660096) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
PubChem CID43660096
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
SMILESCCOCCCn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C12H15ClN2OS/c1-2-16-8-4-7-15-11-9(13)5-3-6-10(11)14-12(15)17/h3,5-6H,2,4,7-8H2,1H3,(H,14,17)
InChIKeyUXSGHSBFVCBIBN-UHFFFAOYSA-N
XLogP3.78
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.78
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

ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 113287669
5-chloro-3-(2-ethoxyethyl)-4-methyl-1H-benzimidazole-2-thione
CID 112741014
4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
CID 55222052
4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318454
4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione
CID 64695746
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689450
5-bromo-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 65347273
4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 80688561
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione (CID 43660096) is 4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione is CCOCCCn1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione?
The InChIKey is UXSGHSBFVCBIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-2-16-8-4-7-15-11-9(13)5-3-6-10(11)14-12(15)17/h3,5-6H,2,4,7-8H2,1H3,(H,14,17).
What are the key properties of 4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione?
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione has a molecular weight of 270.78 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).