4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione

C13H17ClN2S2 — CID 81335535

IUPAC4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione
SMILESCC(c1ccc(Cl)s1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H17ClN2S2/c1-8(9-5-6-11(14)18-9)16-10(13(2,3)4)7-15-12(16)17/h5-8H,1-4H3,(H,15,17)
InChIKeyWPQKFOADRNRSRG-UHFFFAOYSA-N
MW300.88 g/mol
LogP5.17
Rot. Bonds2

About 4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione

4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 81335535) has the molecular formula C13H17ClN2S2 and a molecular weight of 300.88 g/mol. Its IUPAC name is 4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione
PubChem CID81335535
Molecular FormulaC13H17ClN2S2
Molecular Weight300.88 g/mol
Exact Mass300.05
IUPAC Name4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione
SMILESCC(c1ccc(Cl)s1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H17ClN2S2/c1-8(9-5-6-11(14)18-9)16-10(13(2,3)4)7-15-12(16)17/h5-8H,1-4H3,(H,15,17)
InChIKeyWPQKFOADRNRSRG-UHFFFAOYSA-N
XLogP5.17
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.88
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione
CID 81339015
4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione
CID 81336241
3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289141
1-[1-(5-chlorothiophen-2-yl)ethyl]piperazine
CID 61057830
4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione
CID 81338486
2-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propylpropanamide
CID 81336357
1-[1-(5-chlorothiophen-2-yl)ethyl]-3,5-dimethylpiperazine
CID 63862940
2-chloro-5-(1-isothiocyanatoethyl)thiophene
CID 61472775
2-(1-bromoethyl)-5-chlorothiophene
CID 61096745
3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 104829439
4-tert-butyl-3-(1-cyclohexylpropyl)-1H-imidazole-2-thione
CID 81335327
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione (CID 81335535) is 4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione is CC(c1ccc(Cl)s1)n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is WPQKFOADRNRSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S2/c1-8(9-5-6-11(14)18-9)16-10(13(2,3)4)7-15-12(16)17/h5-8H,1-4H3,(H,15,17).
What are the key properties of 4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 300.88 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81335535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).