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

C8H14N2S — CID 23202686

IUPAC4-butyl-3-methyl-1H-imidazole-2-thione
SMILESCCCCc1c[nH]c(=S)n1C
InChIInChI=1S/C8H14N2S/c1-3-4-5-7-6-9-8(11)10(7)2/h6H,3-5H2,1-2H3,(H,9,11)
InChIKeyHMATZWLEEMFHFU-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.43
Rot. Bonds3

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

4-butyl-3-methyl-1H-imidazole-2-thione (PubChem CID 23202686) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-butyl-3-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-butyl-3-methyl-1H-imidazole-2-thione
PubChem CID23202686
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name4-butyl-3-methyl-1H-imidazole-2-thione
SMILESCCCCc1c[nH]c(=S)n1C
InChIInChI=1S/C8H14N2S/c1-3-4-5-7-6-9-8(11)10(7)2/h6H,3-5H2,1-2H3,(H,9,11)
InChIKeyHMATZWLEEMFHFU-UHFFFAOYSA-N
XLogP2.43
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.43
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-butyl-3-methyl-1H-imidazole-2-thione?
The IUPAC name of 4-butyl-3-methyl-1H-imidazole-2-thione (CID 23202686) is 4-butyl-3-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-butyl-3-methyl-1H-imidazole-2-thione?
The canonical SMILES for 4-butyl-3-methyl-1H-imidazole-2-thione is CCCCc1c[nH]c(=S)n1C.
What is the InChIKey of 4-butyl-3-methyl-1H-imidazole-2-thione?
The InChIKey is HMATZWLEEMFHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-4-5-7-6-9-8(11)10(7)2/h6H,3-5H2,1-2H3,(H,9,11).
What are the key properties of 4-butyl-3-methyl-1H-imidazole-2-thione?
4-butyl-3-methyl-1H-imidazole-2-thione has a molecular weight of 170.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 23202686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).