3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

C10H18N2OS — CID 64863162

IUPAC3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-7(2)9-5-11-10(14)12(9)8(3)6-13-4/h5,7-8H,6H2,1-4H3,(H,11,14)
InChIKeyIHXWUFYYLUTMLJ-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.88
Rot. Bonds4

About 3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863162) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863162
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-7(2)9-5-11-10(14)12(9)8(3)6-13-4/h5,7-8H,6H2,1-4H3,(H,11,14)
InChIKeyIHXWUFYYLUTMLJ-UHFFFAOYSA-N
XLogP2.88
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64863162) is 3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is COCC(C)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is IHXWUFYYLUTMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-7(2)9-5-11-10(14)12(9)8(3)6-13-4/h5,7-8H,6H2,1-4H3,(H,11,14).
What are the key properties of 3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 214.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).