3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione

C15H18N2S — CID 114041591

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2c1[nH]c(=S)n2C1CC2CCC1C2
InChIInChI=1S/C15H18N2S/c1-9-3-2-4-12-14(9)16-15(18)17(12)13-8-10-5-6-11(13)7-10/h2-4,10-11,13H,5-8H2,1H3,(H,16,18)
InChIKeyBLFZAFQOLJOGMH-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.37
Rot. Bonds1

About 3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione

3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione (PubChem CID 114041591) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione
PubChem CID114041591
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2c1[nH]c(=S)n2C1CC2CCC1C2
InChIInChI=1S/C15H18N2S/c1-9-3-2-4-12-14(9)16-15(18)17(12)13-8-10-5-6-11(13)7-10/h2-4,10-11,13H,5-8H2,1H3,(H,16,18)
InChIKeyBLFZAFQOLJOGMH-UHFFFAOYSA-N
XLogP4.37
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.37
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-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione (CID 114041591) is 3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione is Cc1cccc2c1[nH]c(=S)n2C1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione?
The InChIKey is BLFZAFQOLJOGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-9-3-2-4-12-14(9)16-15(18)17(12)13-8-10-5-6-11(13)7-10/h2-4,10-11,13H,5-8H2,1H3,(H,16,18).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione?
3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione has a molecular weight of 258.39 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 114041591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).