3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione

C15H20N2OS — CID 81335677

IUPAC3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1cccc(OC(C)CC)c1
InChIInChI=1S/C15H20N2OS/c1-4-11(3)18-14-8-6-7-13(9-14)17-12(5-2)10-16-15(17)19/h6-11H,4-5H2,1-3H3,(H,16,19)
InChIKeyFYXKBFPPCGHCLW-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.27
Rot. Bonds5

About 3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione

3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione (PubChem CID 81335677) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione
PubChem CID81335677
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1cccc(OC(C)CC)c1
InChIInChI=1S/C15H20N2OS/c1-4-11(3)18-14-8-6-7-13(9-14)17-12(5-2)10-16-15(17)19/h6-11H,4-5H2,1-3H3,(H,16,19)
InChIKeyFYXKBFPPCGHCLW-UHFFFAOYSA-N
XLogP4.27
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.27
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-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione (CID 81335677) is 3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1-c1cccc(OC(C)CC)c1.
What is the InChIKey of 3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione?
The InChIKey is FYXKBFPPCGHCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-4-11(3)18-14-8-6-7-13(9-14)17-12(5-2)10-16-15(17)19/h6-11H,4-5H2,1-3H3,(H,16,19).
What are the key properties of 3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione?
3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione has a molecular weight of 276.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).