3-(3-methylbutyl)-1H-benzimidazole-2-thione

C12H16N2S — CID 950656

IUPAC3-(3-methylbutyl)-1H-benzimidazole-2-thione
SMILESCC(C)CCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C12H16N2S/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)15/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyVMUBBILWOSMHDZ-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.74
Rot. Bonds3

About 3-(3-methylbutyl)-1H-benzimidazole-2-thione

3-(3-methylbutyl)-1H-benzimidazole-2-thione (PubChem CID 950656) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(3-methylbutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-methylbutyl)-1H-benzimidazole-2-thione
PubChem CID950656
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-(3-methylbutyl)-1H-benzimidazole-2-thione
SMILESCC(C)CCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C12H16N2S/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)15/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyVMUBBILWOSMHDZ-UHFFFAOYSA-N
XLogP3.74
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.74
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-(3-methylbutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-methylbutyl)-1H-benzimidazole-2-thione (CID 950656) is 3-(3-methylbutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-methylbutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-methylbutyl)-1H-benzimidazole-2-thione is CC(C)CCn1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(3-methylbutyl)-1H-benzimidazole-2-thione?
The InChIKey is VMUBBILWOSMHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)15/h3-6,9H,7-8H2,1-2H3,(H,13,15).
What are the key properties of 3-(3-methylbutyl)-1H-benzimidazole-2-thione?
3-(3-methylbutyl)-1H-benzimidazole-2-thione has a molecular weight of 220.34 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 950656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).