1-hexyl-3-methylimidazole-2-thione

C10H18N2S — CID 101493584

IUPAC1-hexyl-3-methylimidazole-2-thione
SMILESCCCCCCn1ccn(C)c1=S
InChIInChI=1S/C10H18N2S/c1-3-4-5-6-7-12-9-8-11(2)10(12)13/h8-9H,3-7H2,1-2H3
InChIKeyBSNICDNOIIZYAO-UHFFFAOYSA-N
MW198.34 g/mol
LogP3.14
Rot. Bonds5

About 1-hexyl-3-methylimidazole-2-thione

1-hexyl-3-methylimidazole-2-thione (PubChem CID 101493584) has the molecular formula C10H18N2S and a molecular weight of 198.34 g/mol. Its IUPAC name is 1-hexyl-3-methylimidazole-2-thione.

Molecular Properties

Compound Name1-hexyl-3-methylimidazole-2-thione
PubChem CID101493584
Molecular FormulaC10H18N2S
Molecular Weight198.34 g/mol
Exact Mass198.12
IUPAC Name1-hexyl-3-methylimidazole-2-thione
SMILESCCCCCCn1ccn(C)c1=S
InChIInChI=1S/C10H18N2S/c1-3-4-5-6-7-12-9-8-11(2)10(12)13/h8-9H,3-7H2,1-2H3
InChIKeyBSNICDNOIIZYAO-UHFFFAOYSA-N
XLogP3.14
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylimidazole-2-thione?
The IUPAC name of 1-hexyl-3-methylimidazole-2-thione (CID 101493584) is 1-hexyl-3-methylimidazole-2-thione.
What is the SMILES notation for 1-hexyl-3-methylimidazole-2-thione?
The canonical SMILES for 1-hexyl-3-methylimidazole-2-thione is CCCCCCn1ccn(C)c1=S.
What is the InChIKey of 1-hexyl-3-methylimidazole-2-thione?
The InChIKey is BSNICDNOIIZYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-3-4-5-6-7-12-9-8-11(2)10(12)13/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-hexyl-3-methylimidazole-2-thione?
1-hexyl-3-methylimidazole-2-thione has a molecular weight of 198.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylimidazole-2-thione is sourced from PubChem (CID 101493584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).