5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione

C11H20N2OS — CID 81334913

IUPAC5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
SMILESCc1cn(CCOCCC(C)C)c(=S)[nH]1
InChIInChI=1S/C11H20N2OS/c1-9(2)4-6-14-7-5-13-8-10(3)12-11(13)15/h8-9H,4-7H2,1-3H3,(H,12,15)
InChIKeyYNXRQYUZISQWPH-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.92
Rot. Bonds6

About 5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione

5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione (PubChem CID 81334913) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
PubChem CID81334913
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
SMILESCc1cn(CCOCCC(C)C)c(=S)[nH]1
InChIInChI=1S/C11H20N2OS/c1-9(2)4-6-14-7-5-13-8-10(3)12-11(13)15/h8-9H,4-7H2,1-3H3,(H,12,15)
InChIKeyYNXRQYUZISQWPH-UHFFFAOYSA-N
XLogP2.92
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
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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Related Compounds

5-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81336096
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-imidazole-2-thione
CID 105905342
1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
5-(ethoxymethyl)-3-propan-2-yl-1H-imidazole-2-thione
CID 137382716
3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
CID 61882589
3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862789
3-(2-butoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862790
3-(2-ethoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863740
3-(1-methoxybutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864537
3-(1-ethoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864918
3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 65048230
3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione
CID 65048355

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione (CID 81334913) is 5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione is Cc1cn(CCOCCC(C)C)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione?
The InChIKey is YNXRQYUZISQWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-9(2)4-6-14-7-5-13-8-10(3)12-11(13)15/h8-9H,4-7H2,1-3H3,(H,12,15).
What are the key properties of 5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione?
5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione has a molecular weight of 228.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81334913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).