3-heptan-2-yl-1H-imidazole-2-thione

C10H18N2S — CID 61467453

IUPAC3-heptan-2-yl-1H-imidazole-2-thione
SMILESCCCCCC(C)n1cc[nH]c1=S
InChIInChI=1S/C10H18N2S/c1-3-4-5-6-9(2)12-8-7-11-10(12)13/h7-9H,3-6H2,1-2H3,(H,11,13)
InChIKeyFONABOZLCLEHBB-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.69
Rot. Bonds5

About 3-heptan-2-yl-1H-imidazole-2-thione

3-heptan-2-yl-1H-imidazole-2-thione (PubChem CID 61467453) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-heptan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-heptan-2-yl-1H-imidazole-2-thione
PubChem CID61467453
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-heptan-2-yl-1H-imidazole-2-thione
SMILESCCCCCC(C)n1cc[nH]c1=S
InChIInChI=1S/C10H18N2S/c1-3-4-5-6-9(2)12-8-7-11-10(12)13/h7-9H,3-6H2,1-2H3,(H,11,13)
InChIKeyFONABOZLCLEHBB-UHFFFAOYSA-N
XLogP3.69
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-heptan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-heptan-2-yl-1H-imidazole-2-thione (CID 61467453) is 3-heptan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-heptan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-heptan-2-yl-1H-imidazole-2-thione is CCCCCC(C)n1cc[nH]c1=S.
What is the InChIKey of 3-heptan-2-yl-1H-imidazole-2-thione?
The InChIKey is FONABOZLCLEHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-3-4-5-6-9(2)12-8-7-11-10(12)13/h7-9H,3-6H2,1-2H3,(H,11,13).
What are the key properties of 3-heptan-2-yl-1H-imidazole-2-thione?
3-heptan-2-yl-1H-imidazole-2-thione has a molecular weight of 198.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 61467453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).