3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione

C11H16N2S — CID 81335463

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1C1CC2CCC1C2
InChIInChI=1S/C11H16N2S/c1-7-6-12-11(14)13(7)10-5-8-2-3-9(10)4-8/h6,8-10H,2-5H2,1H3,(H,12,14)
InChIKeyOHQNVEZAGBFZKC-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.22
Rot. Bonds1

About 3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione

3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 81335463) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione
PubChem CID81335463
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1C1CC2CCC1C2
InChIInChI=1S/C11H16N2S/c1-7-6-12-11(14)13(7)10-5-8-2-3-9(10)4-8/h6,8-10H,2-5H2,1H3,(H,12,14)
InChIKeyOHQNVEZAGBFZKC-UHFFFAOYSA-N
XLogP3.22
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.22
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)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione (CID 81335463) is 3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1C1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is OHQNVEZAGBFZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-7-6-12-11(14)13(7)10-5-8-2-3-9(10)4-8/h6,8-10H,2-5H2,1H3,(H,12,14).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione?
3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 208.33 g/mol, XLogP of 3.22, 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)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).