4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione

C10H15F3N2S — CID 81334628

IUPAC4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C10H15F3N2S/c1-9(2,3)7-6-14-8(16)15(7)5-4-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,16)
InChIKeyDHECQYDEOUAXGZ-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.80
Rot. Bonds2

About 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione

4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione (PubChem CID 81334628) has the molecular formula C10H15F3N2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
PubChem CID81334628
Molecular FormulaC10H15F3N2S
Molecular Weight252.30 g/mol
Exact Mass252.09
IUPAC Name4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C10H15F3N2S/c1-9(2,3)7-6-14-8(16)15(7)5-4-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,16)
InChIKeyDHECQYDEOUAXGZ-UHFFFAOYSA-N
XLogP3.80
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione (CID 81334628) is 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CCC(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
The InChIKey is DHECQYDEOUAXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2S/c1-9(2,3)7-6-14-8(16)15(7)5-4-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,16).
What are the key properties of 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione has a molecular weight of 252.30 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).