3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione

C13H14ClFN2OS — CID 106405773

IUPAC3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
SMILESC=CCCOCCn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H14ClFN2OS/c1-2-3-5-18-6-4-17-12-8-10(15)9(14)7-11(12)16-13(17)19/h2,7-8H,1,3-6H2,(H,16,19)
InChIKeyWALRXBLXSSNGPG-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.08
Rot. Bonds6

About 3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione

3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 106405773) has the molecular formula C13H14ClFN2OS and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
PubChem CID106405773
Molecular FormulaC13H14ClFN2OS
Molecular Weight300.79 g/mol
Exact Mass300.05
IUPAC Name3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
SMILESC=CCCOCCn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H14ClFN2OS/c1-2-3-5-18-6-4-17-12-8-10(15)9(14)7-11(12)16-13(17)19/h2,7-8H,1,3-6H2,(H,16,19)
InChIKeyWALRXBLXSSNGPG-UHFFFAOYSA-N
XLogP4.08
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione (CID 106405773) is 3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione is C=CCCOCCn1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is WALRXBLXSSNGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2OS/c1-2-3-5-18-6-4-17-12-8-10(15)9(14)7-11(12)16-13(17)19/h2,7-8H,1,3-6H2,(H,16,19).
What are the key properties of 3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione?
3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 300.79 g/mol, XLogP of 4.08, 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)-6-chloro-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 106405773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).