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

C7H12N2S — CID 3034213

IUPAC3-butyl-1H-imidazole-2-thione
SMILESCCCCn1cc[nH]c1=S
InChIInChI=1S/C7H12N2S/c1-2-3-5-9-6-4-8-7(9)10/h4,6H,2-3,5H2,1H3,(H,8,10)
InChIKeyDILFYXKJRPQYRA-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.35
Rot. Bonds3

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

3-butyl-1H-imidazole-2-thione (PubChem CID 3034213) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-butyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-butyl-1H-imidazole-2-thione
PubChem CID3034213
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3-butyl-1H-imidazole-2-thione
SMILESCCCCn1cc[nH]c1=S
InChIInChI=1S/C7H12N2S/c1-2-3-5-9-6-4-8-7(9)10/h4,6H,2-3,5H2,1H3,(H,8,10)
InChIKeyDILFYXKJRPQYRA-UHFFFAOYSA-N
XLogP2.35
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.35
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-butyl-1H-imidazole-2-thione?
The IUPAC name of 3-butyl-1H-imidazole-2-thione (CID 3034213) is 3-butyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-butyl-1H-imidazole-2-thione?
The canonical SMILES for 3-butyl-1H-imidazole-2-thione is CCCCn1cc[nH]c1=S.
What is the InChIKey of 3-butyl-1H-imidazole-2-thione?
The InChIKey is DILFYXKJRPQYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-2-3-5-9-6-4-8-7(9)10/h4,6H,2-3,5H2,1H3,(H,8,10).
What are the key properties of 3-butyl-1H-imidazole-2-thione?
3-butyl-1H-imidazole-2-thione has a molecular weight of 156.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1H-imidazole-2-thione is sourced from PubChem (CID 3034213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).