4-methyl-3-octyl-1H-benzimidazole-2-thione

C16H24N2S — CID 115569099

IUPAC4-methyl-3-octyl-1H-benzimidazole-2-thione
SMILESCCCCCCCCn1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C16H24N2S/c1-3-4-5-6-7-8-12-18-15-13(2)10-9-11-14(15)17-16(18)19/h9-11H,3-8,12H2,1-2H3,(H,17,19)
InChIKeyGUQWDYHZRIYLOB-UHFFFAOYSA-N
MW276.45 g/mol
LogP5.37
Rot. Bonds7

About 4-methyl-3-octyl-1H-benzimidazole-2-thione

4-methyl-3-octyl-1H-benzimidazole-2-thione (PubChem CID 115569099) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-methyl-3-octyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-octyl-1H-benzimidazole-2-thione
PubChem CID115569099
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name4-methyl-3-octyl-1H-benzimidazole-2-thione
SMILESCCCCCCCCn1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C16H24N2S/c1-3-4-5-6-7-8-12-18-15-13(2)10-9-11-14(15)17-16(18)19/h9-11H,3-8,12H2,1-2H3,(H,17,19)
InChIKeyGUQWDYHZRIYLOB-UHFFFAOYSA-N
XLogP5.37
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-octyl-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-octyl-1H-benzimidazole-2-thione (CID 115569099) is 4-methyl-3-octyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-octyl-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-octyl-1H-benzimidazole-2-thione is CCCCCCCCn1c(=S)[nH]c2cccc(C)c21.
What is the InChIKey of 4-methyl-3-octyl-1H-benzimidazole-2-thione?
The InChIKey is GUQWDYHZRIYLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-3-4-5-6-7-8-12-18-15-13(2)10-9-11-14(15)17-16(18)19/h9-11H,3-8,12H2,1-2H3,(H,17,19).
What are the key properties of 4-methyl-3-octyl-1H-benzimidazole-2-thione?
4-methyl-3-octyl-1H-benzimidazole-2-thione has a molecular weight of 276.45 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-octyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115569099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).