4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione

C10H15F3N2OS — CID 64863377

IUPAC4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C10H15F3N2OS/c1-7(2)8-5-14-9(17)15(8)3-4-16-6-10(11,12)13/h5,7H,3-4,6H2,1-2H3,(H,14,17)
InChIKeyFSGBFUQNYVEACL-UHFFFAOYSA-N
MW268.30 g/mol
LogP3.25
Rot. Bonds5

About 4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione

4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (PubChem CID 64863377) has the molecular formula C10H15F3N2OS and a molecular weight of 268.30 g/mol. Its IUPAC name is 4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
PubChem CID64863377
Molecular FormulaC10H15F3N2OS
Molecular Weight268.30 g/mol
Exact Mass268.09
IUPAC Name4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCOCC(F)(F)F
InChIInChI=1S/C10H15F3N2OS/c1-7(2)8-5-14-9(17)15(8)3-4-16-6-10(11,12)13/h5,7H,3-4,6H2,1-2H3,(H,14,17)
InChIKeyFSGBFUQNYVEACL-UHFFFAOYSA-N
XLogP3.25
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-1-(2-methoxyethyl)-1H-imidazole-2-thiol
CID 12519159
4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81335925
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81335926
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81336042
5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81336096
3-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-imidazole-2-thione
CID 105905338
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 105905340
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-imidazole-2-thione
CID 105905342
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-imidazole-2-thione
CID 105905345
4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 114126849
1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862789

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (CID 64863377) is 4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CCOCC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The InChIKey is FSGBFUQNYVEACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2OS/c1-7(2)8-5-14-9(17)15(8)3-4-16-6-10(11,12)13/h5,7H,3-4,6H2,1-2H3,(H,14,17).
What are the key properties of 4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione has a molecular weight of 268.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 64863377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).