3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione

C15H20N2O2S2 — CID 107414230

IUPAC3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione
SMILESCC1CCC(Cn2c(=S)[nH]c3c(S(C)(=O)=O)cccc32)C1
InChIInChI=1S/C15H20N2O2S2/c1-10-6-7-11(8-10)9-17-12-4-3-5-13(21(2,18)19)14(12)16-15(17)20/h3-5,10-11H,6-9H2,1-2H3,(H,16,20)
InChIKeyQXBTUGSSPNCMGZ-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.54
Rot. Bonds3

About 3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione

3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione (PubChem CID 107414230) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione
PubChem CID107414230
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione
SMILESCC1CCC(Cn2c(=S)[nH]c3c(S(C)(=O)=O)cccc32)C1
InChIInChI=1S/C15H20N2O2S2/c1-10-6-7-11(8-10)9-17-12-4-3-5-13(21(2,18)19)14(12)16-15(17)20/h3-5,10-11H,6-9H2,1-2H3,(H,16,20)
InChIKeyQXBTUGSSPNCMGZ-UHFFFAOYSA-N
XLogP3.54
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.54
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-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione (CID 107414230) is 3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione is CC1CCC(Cn2c(=S)[nH]c3c(S(C)(=O)=O)cccc32)C1.
What is the InChIKey of 3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione?
The InChIKey is QXBTUGSSPNCMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-10-6-7-11(8-10)9-17-12-4-3-5-13(21(2,18)19)14(12)16-15(17)20/h3-5,10-11H,6-9H2,1-2H3,(H,16,20).
What are the key properties of 3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione?
3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione has a molecular weight of 324.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylcyclopentyl)methyl]-7-methylsulfonyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 107414230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).