3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione

C14H26N2S — CID 64863745

IUPAC3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCCCCCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C14H26N2S/c1-5-6-7-8-9-12(4)16-13(11(2)3)10-15-14(16)17/h10-12H,5-9H2,1-4H3,(H,15,17)
InChIKeyAIICVYJLAOKYFJ-UHFFFAOYSA-N
MW254.44 g/mol
LogP5.20
Rot. Bonds7

About 3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione

3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863745) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863745
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCCCCCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C14H26N2S/c1-5-6-7-8-9-12(4)16-13(11(2)3)10-15-14(16)17/h10-12H,5-9H2,1-4H3,(H,15,17)
InChIKeyAIICVYJLAOKYFJ-UHFFFAOYSA-N
XLogP5.20
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.44
LogP ≤ 55.20
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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Related Compounds

4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 113327980
Foqodypmgycffc-uhfffaoysa-
CID 10889988
1-cyclohexyl-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519165
3-hexyl-4-propyl-1H-imidazole-2-thione
CID 23319745
3-cyclohexyl-5-hexyl-1H-imidazole-2-thione
CID 23319749
3-cyclohexyl-4-hexyl-1H-imidazole-2-thione
CID 23319750
3-methyl-4-octyl-1H-imidazole-2-thione
CID 88435546
4-cyclohexyl-3-methyl-1H-imidazole-2-thione
CID 123758189
4-(2-Propylhexyl)-1,3-dihydroimidazole-2-thione
CID 143389056
4-Octyl-1,3-dihydroimidazole-2-thione
CID 154124942
4-Hexyl-1,3-dihydroimidazole-2-thione
CID 154171115
3-hexyl-4-methyl-1H-imidazole-2-thione
CID 46188863

Frequently Asked Questions

What is the IUPAC name of 3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione (CID 64863745) is 3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione is CCCCCCC(C)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is AIICVYJLAOKYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-5-6-7-8-9-12(4)16-13(11(2)3)10-15-14(16)17/h10-12H,5-9H2,1-4H3,(H,15,17).
What are the key properties of 3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 254.44 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-2-yl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).