3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione

C13H15ClN2OS — CID 114184777

IUPAC3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione
SMILESC=CCCOCCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H15ClN2OS/c1-2-3-8-17-9-7-16-11-6-4-5-10(14)12(11)15-13(16)18/h2,4-6H,1,3,7-9H2,(H,15,18)
InChIKeyYGOJCWUYKOCOQU-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.94
Rot. Bonds6

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

3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione (PubChem CID 114184777) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione
PubChem CID114184777
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione
SMILESC=CCCOCCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H15ClN2OS/c1-2-3-8-17-9-7-16-11-6-4-5-10(14)12(11)15-13(16)18/h2,4-6H,1,3,7-9H2,(H,15,18)
InChIKeyYGOJCWUYKOCOQU-UHFFFAOYSA-N
XLogP3.94
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione
CID 106405729
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
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)-5,6-dichloro-1H-benzimidazole-2-thione
CID 106405725
3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 106405773
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
3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113465801
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
CID 106235969
7-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929

Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione (CID 114184777) is 3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione is C=CCCOCCn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione?
The InChIKey is YGOJCWUYKOCOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-2-3-8-17-9-7-16-11-6-4-5-10(14)12(11)15-13(16)18/h2,4-6H,1,3,7-9H2,(H,15,18).
What are the key properties of 3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione?
3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione has a molecular weight of 282.80 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 114184777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).