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

C11H18N2OS — CID 81335577

IUPAC3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCOC1CCCC1
InChIInChI=1S/C11H18N2OS/c1-9-8-12-11(15)13(9)6-7-14-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,12,15)
InChIKeyKDIRASMDDZSKNV-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.81
Rot. Bonds4

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

3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 81335577) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione
PubChem CID81335577
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCOC1CCCC1
InChIInChI=1S/C11H18N2OS/c1-9-8-12-11(15)13(9)6-7-14-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,12,15)
InChIKeyKDIRASMDDZSKNV-UHFFFAOYSA-N
XLogP2.81
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.81
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-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione (CID 81335577) is 3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CCOC1CCCC1.
What is the InChIKey of 3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is KDIRASMDDZSKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-9-8-12-11(15)13(9)6-7-14-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,12,15).
What are the key properties of 3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione?
3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 226.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentyloxyethyl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).