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

C14H18N2O2S — CID 106405729

IUPAC3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione
SMILESC=CCCOCCn1c(=S)[nH]c2c(OC)cccc21
InChIInChI=1S/C14H18N2O2S/c1-3-4-9-18-10-8-16-11-6-5-7-12(17-2)13(11)15-14(16)19/h3,5-7H,1,4,8-10H2,2H3,(H,15,19)
InChIKeyODKGFIIXWGGTPH-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.30
Rot. Bonds7

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

3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione (PubChem CID 106405729) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione
PubChem CID106405729
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione
SMILESC=CCCOCCn1c(=S)[nH]c2c(OC)cccc21
InChIInChI=1S/C14H18N2O2S/c1-3-4-9-18-10-8-16-11-6-5-7-12(17-2)13(11)15-14(16)19/h3,5-7H,1,4,8-10H2,2H3,(H,15,19)
InChIKeyODKGFIIXWGGTPH-UHFFFAOYSA-N
XLogP3.30
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-1H-benzimidazole-2-thione
CID 114184777
3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113465801
3-(2-but-3-enoxyethyl)-5,6-dichloro-1H-benzimidazole-2-thione
CID 106405725
7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431358
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
CID 113392992
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959
2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236037
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419496
3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 106405773
7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414256

Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione (CID 106405729) is 3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione is C=CCCOCCn1c(=S)[nH]c2c(OC)cccc21.
What is the InChIKey of 3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione?
The InChIKey is ODKGFIIXWGGTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-4-9-18-10-8-16-11-6-5-7-12(17-2)13(11)15-14(16)19/h3,5-7H,1,4,8-10H2,2H3,(H,15,19).
What are the key properties of 3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione?
3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione has a molecular weight of 278.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 106405729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).