3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione

C10H18N2OS — CID 81334990

IUPAC3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione
SMILESCCCC(COC)n1c(C)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-4-5-9(7-13-3)12-8(2)6-11-10(12)14/h6,9H,4-5,7H2,1-3H3,(H,11,14)
InChIKeyJMIJDVMARSPWLD-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.84
Rot. Bonds5

About 3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione

3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione (PubChem CID 81334990) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione
PubChem CID81334990
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione
SMILESCCCC(COC)n1c(C)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-4-5-9(7-13-3)12-8(2)6-11-10(12)14/h6,9H,4-5,7H2,1-3H3,(H,11,14)
InChIKeyJMIJDVMARSPWLD-UHFFFAOYSA-N
XLogP2.84
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione
CID 64411622
3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione
CID 64411623
3-(2-butoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862790
3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863162
3-(1-methoxybutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864537
3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864731
3-(1-ethoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864918
3-(oxan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865699
3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 65048230
4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione
CID 66145715
4-(hydroxymethyl)-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione
CID 66148655

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione (CID 81334990) is 3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione is CCCC(COC)n1c(C)c[nH]c1=S.
What is the InChIKey of 3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is JMIJDVMARSPWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-4-5-9(7-13-3)12-8(2)6-11-10(12)14/h6,9H,4-5,7H2,1-3H3,(H,11,14).
What are the key properties of 3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione?
3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 214.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypentan-2-yl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81334990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).