1-butyl-3-methylimidazole-2-thione

C8H14N2S — CID 11116499

IUPAC1-butyl-3-methylimidazole-2-thione
SMILESCCCCn1ccn(C)c1=S
InChIInChI=1S/C8H14N2S/c1-3-4-5-10-7-6-9(2)8(10)11/h6-7H,3-5H2,1-2H3
InChIKeySFFDSIGHGYILMM-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.36
Rot. Bonds3

About 1-butyl-3-methylimidazole-2-thione

1-butyl-3-methylimidazole-2-thione (PubChem CID 11116499) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 1-butyl-3-methylimidazole-2-thione.

Molecular Properties

Compound Name1-butyl-3-methylimidazole-2-thione
PubChem CID11116499
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name1-butyl-3-methylimidazole-2-thione
SMILESCCCCn1ccn(C)c1=S
InChIInChI=1S/C8H14N2S/c1-3-4-5-10-7-6-9(2)8(10)11/h6-7H,3-5H2,1-2H3
InChIKeySFFDSIGHGYILMM-UHFFFAOYSA-N
XLogP2.36
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-butyl-3-methylimidazole-2-thione?
The IUPAC name of 1-butyl-3-methylimidazole-2-thione (CID 11116499) is 1-butyl-3-methylimidazole-2-thione.
What is the SMILES notation for 1-butyl-3-methylimidazole-2-thione?
The canonical SMILES for 1-butyl-3-methylimidazole-2-thione is CCCCn1ccn(C)c1=S.
What is the InChIKey of 1-butyl-3-methylimidazole-2-thione?
The InChIKey is SFFDSIGHGYILMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-4-5-10-7-6-9(2)8(10)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-butyl-3-methylimidazole-2-thione?
1-butyl-3-methylimidazole-2-thione has a molecular weight of 170.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazole-2-thione is sourced from PubChem (CID 11116499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).