3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione

C17H20N2S — CID 63683423

IUPAC3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccccc2)n1CC1CC2CCC1C2
InChIInChI=1S/C17H20N2S/c20-17-18-10-16(13-4-2-1-3-5-13)19(17)11-15-9-12-6-7-14(15)8-12/h1-5,10,12,14-15H,6-9,11H2,(H,18,20)
InChIKeyLUDZQHZSFFTHHO-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.65
Rot. Bonds3

About 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione

3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione (PubChem CID 63683423) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione
PubChem CID63683423
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccccc2)n1CC1CC2CCC1C2
InChIInChI=1S/C17H20N2S/c20-17-18-10-16(13-4-2-1-3-5-13)19(17)11-15-9-12-6-7-14(15)8-12/h1-5,10,12,14-15H,6-9,11H2,(H,18,20)
InChIKeyLUDZQHZSFFTHHO-UHFFFAOYSA-N
XLogP4.65
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
CID 80586288
4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 63683723
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-ethylbenzimidazole
CID 116622454
3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391332
4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
CID 82943569
3-(2-methylcyclopropyl)-4-phenyl-1H-imidazole-2-thione
CID 62408627
3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 43553869
[1-(2-bicyclo[2.2.1]heptanylmethyl)indol-2-yl]methanamine
CID 79549808
1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-2-yl]ethanamine
CID 79558298
[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-2-yl]methanamine
CID 79557924
(1S,2R,4R)-2-[(E)-3-phenylprop-2-enyl]bicyclo[2.2.1]heptane
CID 71507650
3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 62309107

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione (CID 63683423) is 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione is S=c1[nH]cc(-c2ccccc2)n1CC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione?
The InChIKey is LUDZQHZSFFTHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c20-17-18-10-16(13-4-2-1-3-5-13)19(17)11-15-9-12-6-7-14(15)8-12/h1-5,10,12,14-15H,6-9,11H2,(H,18,20).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione?
3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione has a molecular weight of 284.43 g/mol, XLogP of 4.65, 3 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]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 63683423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).