3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione

C10H18N2S — CID 64863349

IUPAC3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C10H18N2S/c1-7(2)8-6-11-9(13)12(8)10(3,4)5/h6-7H,1-5H3,(H,11,13)
InChIKeyHGLJLYCPYDQQFI-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.42
Rot. Bonds1

About 3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione

3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863349) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863349
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C10H18N2S/c1-7(2)8-6-11-9(13)12(8)10(3,4)5/h6-7H,1-5H3,(H,11,13)
InChIKeyHGLJLYCPYDQQFI-UHFFFAOYSA-N
XLogP3.42
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.42
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 3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione (CID 64863349) is 3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is HGLJLYCPYDQQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-7(2)8-6-11-9(13)12(8)10(3,4)5/h6-7H,1-5H3,(H,11,13).
What are the key properties of 3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione?
3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 198.33 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).