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

C12H18N4S — CID 102806766

IUPAC4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione
SMILESCc1nn(C)cc1-n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H18N4S/c1-8-9(7-15(5)14-8)16-10(12(2,3)4)6-13-11(16)17/h6-7H,1-5H3,(H,13,17)
InChIKeyHVIJTELVMASMPA-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.87
Rot. Bonds1

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

4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione (PubChem CID 102806766) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione
PubChem CID102806766
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione
SMILESCc1nn(C)cc1-n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H18N4S/c1-8-9(7-15(5)14-8)16-10(12(2,3)4)6-13-11(16)17/h6-7H,1-5H3,(H,13,17)
InChIKeyHVIJTELVMASMPA-UHFFFAOYSA-N
XLogP2.87
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione
CID 81338486
4-(1,3-dimethylpyrazol-4-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 102806254
6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 102806286
4-(1,3-dimethylpyrazol-4-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 17022032
4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81338926
4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione
CID 81335121
3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592537
4-tert-butyl-1,3-dimethylpyrazole;ethane
CID 144507341
4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione
CID 81339220
4-tert-butyl-3-(2-pyrazol-1-ylethyl)-1H-imidazole-2-thione
CID 81335532
3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione
CID 104780243
4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione
CID 81334733

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione (CID 102806766) is 4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione is Cc1nn(C)cc1-n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione?
The InChIKey is HVIJTELVMASMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-8-9(7-15(5)14-8)16-10(12(2,3)4)6-13-11(16)17/h6-7H,1-5H3,(H,13,17).
What are the key properties of 4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione?
4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione has a molecular weight of 250.37 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 102806766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).