3-tert-butyl-1H-imidazole-2-thione

C7H12N2S — CID 12030030

IUPAC3-tert-butyl-1H-imidazole-2-thione
SMILESCC(C)(C)n1cc[nH]c1=S
InChIInChI=1S/C7H12N2S/c1-7(2,3)9-5-4-8-6(9)10/h4-5H,1-3H3,(H,8,10)
InChIKeyFRRVIFJVQIOERE-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.30
Rot. Bonds

About 3-tert-butyl-1H-imidazole-2-thione

3-tert-butyl-1H-imidazole-2-thione (PubChem CID 12030030) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-tert-butyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-tert-butyl-1H-imidazole-2-thione
PubChem CID12030030
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3-tert-butyl-1H-imidazole-2-thione
SMILESCC(C)(C)n1cc[nH]c1=S
InChIInChI=1S/C7H12N2S/c1-7(2,3)9-5-4-8-6(9)10/h4-5H,1-3H3,(H,8,10)
InChIKeyFRRVIFJVQIOERE-UHFFFAOYSA-N
XLogP2.30
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methimazole
CID 1349907
1-ethyl-1H-imidazole-2-thiol
CID 12503264
Imidazole-2-thiol, 1-butyl-
CID 3034213
1-(2-Methylpropyl)-1H-imidazole-2-thiol
CID 3035130
1-propyl-1H-imidazole-2-thiol
CID 4961587
3-(trideuteriomethyl)-1H-imidazole-2-thione
CID 42641318
1-(Propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12503265
1,5-dimethyl-2,3-dihydro-1H-imidazole-2-thione
CID 20067388
2H-Imidazole-2-thione, 1-[2-(dimethylamino)ethyl]-1,3-dihydro-
CID 3053437
1-(N,N-dimethylaminomethyl)-1,3-dihydro-2himidazole-2-thione
CID 145722108
1-Methyl(3-~2~H)-1,3-dihydro-2H-imidazole-2-thione
CID 138396084
1-tert-Butyl-3-methyl-1,3-dihydro-2H-imidazole-2-thione
CID 12503276

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1H-imidazole-2-thione?
The IUPAC name of 3-tert-butyl-1H-imidazole-2-thione (CID 12030030) is 3-tert-butyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-tert-butyl-1H-imidazole-2-thione?
The canonical SMILES for 3-tert-butyl-1H-imidazole-2-thione is CC(C)(C)n1cc[nH]c1=S.
What is the InChIKey of 3-tert-butyl-1H-imidazole-2-thione?
The InChIKey is FRRVIFJVQIOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-7(2,3)9-5-4-8-6(9)10/h4-5H,1-3H3,(H,8,10).
What are the key properties of 3-tert-butyl-1H-imidazole-2-thione?
3-tert-butyl-1H-imidazole-2-thione has a molecular weight of 156.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1H-imidazole-2-thione is sourced from PubChem (CID 12030030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).