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

C11H20N2S — CID 61480435

IUPAC3-octan-2-yl-1H-imidazole-2-thione
SMILESCCCCCCC(C)n1cc[nH]c1=S
InChIInChI=1S/C11H20N2S/c1-3-4-5-6-7-10(2)13-9-8-12-11(13)14/h8-10H,3-7H2,1-2H3,(H,12,14)
InChIKeyXZJJANQLIODXPA-UHFFFAOYSA-N
MW212.36 g/mol
LogP4.08
Rot. Bonds6

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

3-octan-2-yl-1H-imidazole-2-thione (PubChem CID 61480435) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-octan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-octan-2-yl-1H-imidazole-2-thione
PubChem CID61480435
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-octan-2-yl-1H-imidazole-2-thione
SMILESCCCCCCC(C)n1cc[nH]c1=S
InChIInChI=1S/C11H20N2S/c1-3-4-5-6-7-10(2)13-9-8-12-11(13)14/h8-10H,3-7H2,1-2H3,(H,12,14)
InChIKeyXZJJANQLIODXPA-UHFFFAOYSA-N
XLogP4.08
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 54.08
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

1-Cyclohexyl-1,3-dihydro-2H-imidazole-2-thione
CID 3035127
1-Decyl-3H-imidazole-2-thione
CID 5244461
1-Pentyl-1,3-dihydro-2H-imidazole-2-thione
CID 4214085
3-dodecyl-1H-imidazole-2-thione
CID 11277202
3-Methyl-1-octyl-2-thioimidazole
CID 606257
3-nonyl-1H-imidazole-2-thione
CID 12555592
1-hexyl-1,3-dihydro-2H-imidazole-2-thione
CID 64183878
1-octadecyl-1,3-dihydro-2H-imidazole-2-thione
CID 91691256
3-Octyl-1,2-dihydroimidazole
CID 19864128
3-Decyl-1,2-dihydroimidazole
CID 23187945
1-cyclopentyl-1H-imidazole-2-thiol
CID 29062795
3-dodecyl-4-hydroxy-1H-imidazole-2-thione
CID 57178788

Frequently Asked Questions

What is the IUPAC name of 3-octan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-octan-2-yl-1H-imidazole-2-thione (CID 61480435) is 3-octan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-octan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-octan-2-yl-1H-imidazole-2-thione is CCCCCCC(C)n1cc[nH]c1=S.
What is the InChIKey of 3-octan-2-yl-1H-imidazole-2-thione?
The InChIKey is XZJJANQLIODXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-3-4-5-6-7-10(2)13-9-8-12-11(13)14/h8-10H,3-7H2,1-2H3,(H,12,14).
What are the key properties of 3-octan-2-yl-1H-imidazole-2-thione?
3-octan-2-yl-1H-imidazole-2-thione has a molecular weight of 212.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 61480435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).