3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione

C12H20N2OS — CID 81335807

IUPAC3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCOC1CCCCC1
InChIInChI=1S/C12H20N2OS/c1-10-9-13-12(16)14(10)7-8-15-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,13,16)
InChIKeyYGBZNJBPEFUPKU-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.20
Rot. Bonds4

About 3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione

3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 81335807) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione
PubChem CID81335807
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCOC1CCCCC1
InChIInChI=1S/C12H20N2OS/c1-10-9-13-12(16)14(10)7-8-15-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,13,16)
InChIKeyYGBZNJBPEFUPKU-UHFFFAOYSA-N
XLogP3.20
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.20
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-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione (CID 81335807) is 3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CCOC1CCCCC1.
What is the InChIKey of 3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is YGBZNJBPEFUPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-10-9-13-12(16)14(10)7-8-15-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,13,16).
What are the key properties of 3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione?
3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 240.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyloxyethyl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).