3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione

C9H16N2OS — CID 65048355

IUPAC3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione
SMILESCOCC(C(C)C)n1cc[nH]c1=S
InChIInChI=1S/C9H16N2OS/c1-7(2)8(6-12-3)11-5-4-10-9(11)13/h4-5,7-8H,6H2,1-3H3,(H,10,13)
InChIKeyYFJXKBLVGBAKDH-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.39
Rot. Bonds4

About 3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione

3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione (PubChem CID 65048355) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione
PubChem CID65048355
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione
SMILESCOCC(C(C)C)n1cc[nH]c1=S
InChIInChI=1S/C9H16N2OS/c1-7(2)8(6-12-3)11-5-4-10-9(11)13/h4-5,7-8H,6H2,1-3H3,(H,10,13)
InChIKeyYFJXKBLVGBAKDH-UHFFFAOYSA-N
XLogP2.39
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.39
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

3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione
CID 43148451
3-(1-ethoxypropan-2-yl)-1H-imidazole-2-thione
CID 61849221
3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
CID 61882589
3-(2-butoxyethyl)-1H-imidazole-2-thione
CID 61882590
3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione
CID 64411622
3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione
CID 64411623
3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione
CID 64604477
3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862789
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-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 65048230
4-ethyl-3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
CID 81334613

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione (CID 65048355) is 3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione is COCC(C(C)C)n1cc[nH]c1=S.
What is the InChIKey of 3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione?
The InChIKey is YFJXKBLVGBAKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-7(2)8(6-12-3)11-5-4-10-9(11)13/h4-5,7-8H,6H2,1-3H3,(H,10,13).
What are the key properties of 3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione?
3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione has a molecular weight of 200.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-3-methylbutan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 65048355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).