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

C8H14N2S — CID 12519160

IUPAC4-tert-butyl-3-methyl-1H-imidazole-2-thione
SMILESCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C8H14N2S/c1-8(2,3)6-5-9-7(11)10(6)4/h5H,1-4H3,(H,9,11)
InChIKeySLQMCTZUXVCWEN-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.38
Rot. Bonds

About 4-tert-butyl-3-methyl-1H-imidazole-2-thione

4-tert-butyl-3-methyl-1H-imidazole-2-thione (PubChem CID 12519160) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-tert-butyl-3-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-methyl-1H-imidazole-2-thione
PubChem CID12519160
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name4-tert-butyl-3-methyl-1H-imidazole-2-thione
SMILESCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C8H14N2S/c1-8(2,3)6-5-9-7(11)10(6)4/h5H,1-4H3,(H,9,11)
InChIKeySLQMCTZUXVCWEN-UHFFFAOYSA-N
XLogP2.38
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.38
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-methyl-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-methyl-1H-imidazole-2-thione (CID 12519160) is 4-tert-butyl-3-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-methyl-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-methyl-1H-imidazole-2-thione is Cn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-methyl-1H-imidazole-2-thione?
The InChIKey is SLQMCTZUXVCWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-8(2,3)6-5-9-7(11)10(6)4/h5H,1-4H3,(H,9,11).
What are the key properties of 4-tert-butyl-3-methyl-1H-imidazole-2-thione?
4-tert-butyl-3-methyl-1H-imidazole-2-thione has a molecular weight of 170.28 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 12519160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).