4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione

C13H13Cl3N2S — CID 81338486

IUPAC4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3N2S/c1-13(2,3)11-6-17-12(19)18(11)10-5-8(15)7(14)4-9(10)16/h4-6H,1-3H3,(H,17,19)
InChIKeyRFAKMJPRRDIACH-UHFFFAOYSA-N
MW335.69 g/mol
LogP5.79
Rot. Bonds1

About 4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione

4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione (PubChem CID 81338486) has the molecular formula C13H13Cl3N2S and a molecular weight of 335.69 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione
PubChem CID81338486
Molecular FormulaC13H13Cl3N2S
Molecular Weight335.69 g/mol
Exact Mass333.99
IUPAC Name4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3N2S/c1-13(2,3)11-6-17-12(19)18(11)10-5-8(15)7(14)4-9(10)16/h4-6H,1-3H3,(H,17,19)
InChIKeyRFAKMJPRRDIACH-UHFFFAOYSA-N
XLogP5.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.69
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione (CID 81338486) is 4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione?
The InChIKey is RFAKMJPRRDIACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2S/c1-13(2,3)11-6-17-12(19)18(11)10-5-8(15)7(14)4-9(10)16/h4-6H,1-3H3,(H,17,19).
What are the key properties of 4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione has a molecular weight of 335.69 g/mol, XLogP of 5.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81338486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).