4-methyl-5-(2-methylpropyl)imidazole-2-thione

C8H12N2S — CID 126422099

IUPAC4-methyl-5-(2-methylpropyl)imidazole-2-thione
SMILESCC1=NC(=S)N=C1CC(C)C
InChIInChI=1S/C8H12N2S/c1-5(2)4-7-6(3)9-8(11)10-7/h5H,4H2,1-3H3
InChIKeyWGXIOYBKXNNXRV-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.23
Rot. Bonds2

About 4-methyl-5-(2-methylpropyl)imidazole-2-thione

4-methyl-5-(2-methylpropyl)imidazole-2-thione (PubChem CID 126422099) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 4-methyl-5-(2-methylpropyl)imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-5-(2-methylpropyl)imidazole-2-thione
PubChem CID126422099
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name4-methyl-5-(2-methylpropyl)imidazole-2-thione
SMILESCC1=NC(=S)N=C1CC(C)C
InChIInChI=1S/C8H12N2S/c1-5(2)4-7-6(3)9-8(11)10-7/h5H,4H2,1-3H3
InChIKeyWGXIOYBKXNNXRV-UHFFFAOYSA-N
XLogP2.23
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-5-(2-methylpropyl)imidazole-2-thione?
The IUPAC name of 4-methyl-5-(2-methylpropyl)imidazole-2-thione (CID 126422099) is 4-methyl-5-(2-methylpropyl)imidazole-2-thione.
What is the SMILES notation for 4-methyl-5-(2-methylpropyl)imidazole-2-thione?
The canonical SMILES for 4-methyl-5-(2-methylpropyl)imidazole-2-thione is CC1=NC(=S)N=C1CC(C)C.
What is the InChIKey of 4-methyl-5-(2-methylpropyl)imidazole-2-thione?
The InChIKey is WGXIOYBKXNNXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-5(2)4-7-6(3)9-8(11)10-7/h5H,4H2,1-3H3.
What are the key properties of 4-methyl-5-(2-methylpropyl)imidazole-2-thione?
4-methyl-5-(2-methylpropyl)imidazole-2-thione has a molecular weight of 168.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methylpropyl)imidazole-2-thione is sourced from PubChem (CID 126422099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).