3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione

C12H21N3S — CID 105419791

IUPAC3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC1(N(C)C)CCC1
InChIInChI=1S/C12H21N3S/c1-4-10-8-13-11(16)15(10)9-12(14(2)3)6-5-7-12/h8H,4-7,9H2,1-3H3,(H,13,16)
InChIKeyGMUUAGZZYMFSKP-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.59
Rot. Bonds4

About 3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione

3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione (PubChem CID 105419791) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione
PubChem CID105419791
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC1(N(C)C)CCC1
InChIInChI=1S/C12H21N3S/c1-4-10-8-13-11(16)15(10)9-12(14(2)3)6-5-7-12/h8H,4-7,9H2,1-3H3,(H,13,16)
InChIKeyGMUUAGZZYMFSKP-UHFFFAOYSA-N
XLogP2.59
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione (CID 105419791) is 3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CC1(N(C)C)CCC1.
What is the InChIKey of 3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione?
The InChIKey is GMUUAGZZYMFSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-4-10-8-13-11(16)15(10)9-12(14(2)3)6-5-7-12/h8H,4-7,9H2,1-3H3,(H,13,16).
What are the key properties of 3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione?
3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione has a molecular weight of 239.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)cyclobutyl]methyl]-4-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 105419791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).