3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione

C13H16N2OS — CID 114469084

IUPAC3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione
SMILESC=C(C)COCCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C13H16N2OS/c1-10(2)9-16-8-7-15-12-6-4-3-5-11(12)14-13(15)17/h3-6H,1,7-9H2,2H3,(H,14,17)
InChIKeyBYAGMYWNGAQYHB-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.29
Rot. Bonds5

About 3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione

3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione (PubChem CID 114469084) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione
PubChem CID114469084
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione
SMILESC=C(C)COCCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C13H16N2OS/c1-10(2)9-16-8-7-15-12-6-4-3-5-11(12)14-13(15)17/h3-6H,1,7-9H2,2H3,(H,14,17)
InChIKeyBYAGMYWNGAQYHB-UHFFFAOYSA-N
XLogP3.29
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.29
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-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005792
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
CID 14453587
3-(3-aminopropyl)-1H-benzimidazole-2-thione
CID 83417654
N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 55206777
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
CID 2809686
2,5-dimethyl-1-[2-(2-methylprop-2-enoxy)ethyl]pyrrole
CID 114469610
3-(3-phenylbutyl)-1H-benzimidazole-2-thione
CID 63545140
2-[2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236115
2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236013
3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 29066010
2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 6920692

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione (CID 114469084) is 3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione is C=C(C)COCCn1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is BYAGMYWNGAQYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10(2)9-16-8-7-15-12-6-4-3-5-11(12)14-13(15)17/h3-6H,1,7-9H2,2H3,(H,14,17).
What are the key properties of 3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione?
3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 248.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-2-enoxy)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114469084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).