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

C15H22N2O2S — CID 83008809

IUPAC3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(CC(C)C(C)C)c2cc1OC
InChIInChI=1S/C15H22N2O2S/c1-9(2)10(3)8-17-12-7-14(19-5)13(18-4)6-11(12)16-15(17)20/h6-7,9-10H,8H2,1-5H3,(H,16,20)
InChIKeyABYCKVXDADDIND-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.01
Rot. Bonds5

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

3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione (PubChem CID 83008809) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
PubChem CID83008809
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(CC(C)C(C)C)c2cc1OC
InChIInChI=1S/C15H22N2O2S/c1-9(2)10(3)8-17-12-7-14(19-5)13(18-4)6-11(12)16-15(17)20/h6-7,9-10H,8H2,1-5H3,(H,16,20)
InChIKeyABYCKVXDADDIND-UHFFFAOYSA-N
XLogP4.01
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione (CID 83008809) is 3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione is COc1cc2[nH]c(=S)n(CC(C)C(C)C)c2cc1OC.
What is the InChIKey of 3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
The InChIKey is ABYCKVXDADDIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-9(2)10(3)8-17-12-7-14(19-5)13(18-4)6-11(12)16-15(17)20/h6-7,9-10H,8H2,1-5H3,(H,16,20).
What are the key properties of 3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione has a molecular weight of 294.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 83008809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).