3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione

C13H14F2N2OS — CID 106405784

IUPAC3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
SMILESC=CCCOCCn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C13H14F2N2OS/c1-2-3-7-18-8-6-17-12-10(16-13(17)19)5-4-9(14)11(12)15/h2,4-5H,1,3,6-8H2,(H,16,19)
InChIKeyKAXULOPZBPCPBS-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.57
Rot. Bonds6

About 3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione

3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione (PubChem CID 106405784) has the molecular formula C13H14F2N2OS and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
PubChem CID106405784
Molecular FormulaC13H14F2N2OS
Molecular Weight284.33 g/mol
Exact Mass284.08
IUPAC Name3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
SMILESC=CCCOCCn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C13H14F2N2OS/c1-2-3-7-18-8-6-17-12-10(16-13(17)19)5-4-9(14)11(12)15/h2,4-5H,1,3,6-8H2,(H,16,19)
InChIKeyKAXULOPZBPCPBS-UHFFFAOYSA-N
XLogP3.57
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.57
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)-4,5-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione (CID 106405784) is 3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione is C=CCCOCCn1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione?
The InChIKey is KAXULOPZBPCPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2OS/c1-2-3-7-18-8-6-17-12-10(16-13(17)19)5-4-9(14)11(12)15/h2,4-5H,1,3,6-8H2,(H,16,19).
What are the key properties of 3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione?
3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione has a molecular weight of 284.33 g/mol, XLogP of 3.57, 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)-4,5-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 106405784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).