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

C13H20N2S — CID 81339497

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1C(C)C1CC2CCC1C2
InChIInChI=1S/C13H20N2S/c1-8-7-14-13(16)15(8)9(2)12-6-10-3-4-11(12)5-10/h7,9-12H,3-6H2,1-2H3,(H,14,16)
InChIKeyQLLCKNHLGQDZQE-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.85
Rot. Bonds2

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

3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione (PubChem CID 81339497) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione
PubChem CID81339497
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1C(C)C1CC2CCC1C2
InChIInChI=1S/C13H20N2S/c1-8-7-14-13(16)15(8)9(2)12-6-10-3-4-11(12)5-10/h7,9-12H,3-6H2,1-2H3,(H,14,16)
InChIKeyQLLCKNHLGQDZQE-UHFFFAOYSA-N
XLogP3.85
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.85
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

1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,5-dimethylpyrrole
CID 98294882
3-(2-bicyclo[2.2.1]heptanyl)-4-methyl-1H-imidazole-2-thione
CID 81335463
4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 98148543
3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98700577
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 53356779
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66101897
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 51358810
6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione
CID 98243165
6-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79278823
3-[4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 98071321
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-chloro-5-ethyl-1,2,4-triazole
CID 63384054
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-amine
CID 106557738

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione (CID 81339497) is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1C(C)C1CC2CCC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The InChIKey is QLLCKNHLGQDZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-8-7-14-13(16)15(8)9(2)12-6-10-3-4-11(12)5-10/h7,9-12H,3-6H2,1-2H3,(H,14,16).
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione?
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione has a molecular weight of 236.38 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81339497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).