3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione

C13H18N2OS — CID 104763013

IUPAC3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCOC(C)(C)Cn1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C13H18N2OS/c1-9-6-5-7-10-11(9)15(12(17)14-10)8-13(2,3)16-4/h5-7H,8H2,1-4H3,(H,14,17)
InChIKeyOGSIJTKGIAHXIJ-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.43
Rot. Bonds3

About 3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione

3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 104763013) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID104763013
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCOC(C)(C)Cn1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C13H18N2OS/c1-9-6-5-7-10-11(9)15(12(17)14-10)8-13(2,3)16-4/h5-7H,8H2,1-4H3,(H,14,17)
InChIKeyOGSIJTKGIAHXIJ-UHFFFAOYSA-N
XLogP3.43
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione (CID 104763013) is 3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione is COC(C)(C)Cn1c(=S)[nH]c2cccc(C)c21.
What is the InChIKey of 3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is OGSIJTKGIAHXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-6-5-7-10-11(9)15(12(17)14-10)8-13(2,3)16-4/h5-7H,8H2,1-4H3,(H,14,17).
What are the key properties of 3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione?
3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 250.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 104763013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).