3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione

C14H20N2S — CID 115551855

IUPAC3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione
SMILESCCCC(CC)n1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C14H20N2S/c1-4-7-11(5-2)16-13-10(3)8-6-9-12(13)15-14(16)17/h6,8-9,11H,4-5,7H2,1-3H3,(H,15,17)
InChIKeyUPRBKZLUXZUHAJ-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.76
Rot. Bonds4

About 3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione

3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551855) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551855
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione
SMILESCCCC(CC)n1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C14H20N2S/c1-4-7-11(5-2)16-13-10(3)8-6-9-12(13)15-14(16)17/h6,8-9,11H,4-5,7H2,1-3H3,(H,15,17)
InChIKeyUPRBKZLUXZUHAJ-UHFFFAOYSA-N
XLogP4.76
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione (CID 115551855) is 3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione is CCCC(CC)n1c(=S)[nH]c2cccc(C)c21.
What is the InChIKey of 3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is UPRBKZLUXZUHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-4-7-11(5-2)16-13-10(3)8-6-9-12(13)15-14(16)17/h6,8-9,11H,4-5,7H2,1-3H3,(H,15,17).
What are the key properties of 3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione?
3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 248.39 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-yl-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).