3-(6-methylheptan-2-yl)-1H-imidazole-2-thione

C11H20N2S — CID 61472533

IUPAC3-(6-methylheptan-2-yl)-1H-imidazole-2-thione
SMILESCC(C)CCCC(C)n1cc[nH]c1=S
InChIInChI=1S/C11H20N2S/c1-9(2)5-4-6-10(3)13-8-7-12-11(13)14/h7-10H,4-6H2,1-3H3,(H,12,14)
InChIKeyFLYQRSVQCIXNKK-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.93
Rot. Bonds5

About 3-(6-methylheptan-2-yl)-1H-imidazole-2-thione

3-(6-methylheptan-2-yl)-1H-imidazole-2-thione (PubChem CID 61472533) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-(6-methylheptan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(6-methylheptan-2-yl)-1H-imidazole-2-thione
PubChem CID61472533
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-(6-methylheptan-2-yl)-1H-imidazole-2-thione
SMILESCC(C)CCCC(C)n1cc[nH]c1=S
InChIInChI=1S/C11H20N2S/c1-9(2)5-4-6-10(3)13-8-7-12-11(13)14/h7-10H,4-6H2,1-3H3,(H,12,14)
InChIKeyFLYQRSVQCIXNKK-UHFFFAOYSA-N
XLogP3.93
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Decyl-3H-imidazole-2-thione
CID 5244461
3-dodecyl-1H-imidazole-2-thione
CID 11277202
3-nonyl-1H-imidazole-2-thione
CID 12555592
1-Octyl-1,3-dihydro-2H-imidazole-2-thione
CID 71371319
3-(4-methylcyclohexyl)-1H-imidazole-2-thione
CID 29062833
3-cycloheptyl-1H-imidazole-2-thione
CID 43167784
3-(cyclohexylmethyl)-1H-imidazole-2-thione
CID 43371600
3-(2-cyclopentylethyl)-1H-imidazole-2-thione
CID 60920502
3-(2-cyclohexylethyl)-1H-imidazole-2-thione
CID 60920964
3-(3-methylpentan-2-yl)-1H-imidazole-2-thione
CID 61463657
3-heptan-2-yl-1H-imidazole-2-thione
CID 61467453
3-(2-ethylcyclohexyl)-1H-imidazole-2-thione
CID 61470362

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylheptan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(6-methylheptan-2-yl)-1H-imidazole-2-thione (CID 61472533) is 3-(6-methylheptan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(6-methylheptan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(6-methylheptan-2-yl)-1H-imidazole-2-thione is CC(C)CCCC(C)n1cc[nH]c1=S.
What is the InChIKey of 3-(6-methylheptan-2-yl)-1H-imidazole-2-thione?
The InChIKey is FLYQRSVQCIXNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-9(2)5-4-6-10(3)13-8-7-12-11(13)14/h7-10H,4-6H2,1-3H3,(H,12,14).
What are the key properties of 3-(6-methylheptan-2-yl)-1H-imidazole-2-thione?
3-(6-methylheptan-2-yl)-1H-imidazole-2-thione has a molecular weight of 212.36 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylheptan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 61472533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).