5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione

C14H18N2O2S — CID 106184973

IUPAC5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(CC=C(C)C)c2cc1OC
InChIInChI=1S/C14H18N2O2S/c1-9(2)5-6-16-11-8-13(18-4)12(17-3)7-10(11)15-14(16)19/h5,7-8H,6H2,1-4H3,(H,15,19)
InChIKeyTUDHINIUWNCZIQ-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.68
Rot. Bonds4

About 5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione

5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione (PubChem CID 106184973) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
PubChem CID106184973
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(CC=C(C)C)c2cc1OC
InChIInChI=1S/C14H18N2O2S/c1-9(2)5-6-16-11-8-13(18-4)12(17-3)7-10(11)15-14(16)19/h5,7-8H,6H2,1-4H3,(H,15,19)
InChIKeyTUDHINIUWNCZIQ-UHFFFAOYSA-N
XLogP3.68
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008809
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989
3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008052
3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83006093
5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 83006080
1-(3-methylbut-2-enyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 106185000
5,6-dimethoxy-3-[(5-methyl-1,3-oxazol-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106374767
5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 83003033
5,6-dimethoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 83005908
3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599267
6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
CID 63598397

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione (CID 106184973) is 5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione is COc1cc2[nH]c(=S)n(CC=C(C)C)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
The InChIKey is TUDHINIUWNCZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9(2)5-6-16-11-8-13(18-4)12(17-3)7-10(11)15-14(16)19/h5,7-8H,6H2,1-4H3,(H,15,19).
What are the key properties of 5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione?
5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione has a molecular weight of 278.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106184973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).