4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione

C14H17ClN2S — CID 81337759

IUPAC4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione
SMILESCc1ccc(Cl)cc1-n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C14H17ClN2S/c1-9-5-6-10(15)7-11(9)17-12(14(2,3)4)8-16-13(17)18/h5-8H,1-4H3,(H,16,18)
InChIKeyYTPSXQXVBRQKJA-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.79
Rot. Bonds1

About 4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione

4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione (PubChem CID 81337759) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione
PubChem CID81337759
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione
SMILESCc1ccc(Cl)cc1-n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C14H17ClN2S/c1-9-5-6-10(15)7-11(9)17-12(14(2,3)4)8-16-13(17)18/h5-8H,1-4H3,(H,16,18)
InChIKeyYTPSXQXVBRQKJA-UHFFFAOYSA-N
XLogP4.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.79
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-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione (CID 81337759) is 4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione is Cc1ccc(Cl)cc1-n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione?
The InChIKey is YTPSXQXVBRQKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-9-5-6-10(15)7-11(9)17-12(14(2,3)4)8-16-13(17)18/h5-8H,1-4H3,(H,16,18).
What are the key properties of 4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione has a molecular weight of 280.82 g/mol, XLogP of 4.79, 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-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81337759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).