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

C7H12N2OS — CID 43148451

IUPAC3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione
SMILESCOCC(C)n1cc[nH]c1=S
InChIInChI=1S/C7H12N2OS/c1-6(5-10-2)9-4-3-8-7(9)11/h3-4,6H,5H2,1-2H3,(H,8,11)
InChIKeyORPCOVZPQXRABJ-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.75
Rot. Bonds3

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

3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione (PubChem CID 43148451) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione
PubChem CID43148451
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione
SMILESCOCC(C)n1cc[nH]c1=S
InChIInChI=1S/C7H12N2OS/c1-6(5-10-2)9-4-3-8-7(9)11/h3-4,6H,5H2,1-2H3,(H,8,11)
InChIKeyORPCOVZPQXRABJ-UHFFFAOYSA-N
XLogP1.75
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.75
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-Fluoro-1-methoxypropan-2-yl)-1,2-dihydroimidazole
CID 170604352
3-(2-methoxyethyl)-1H-imidazole-2-thione
CID 13031801
3-(2-ethoxyethyl)-1H-imidazole-2-thione
CID 43591302
4-(methoxymethyl)-3-methyl-1H-imidazole-2-thione
CID 144680428
3-(3-methoxypropyl)-1H-imidazole-2-thione
CID 43153332
3-(1-ethoxypropan-2-yl)-1H-imidazole-2-thione
CID 61849221
3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione
CID 61849223
3-(2-butoxyethyl)-1H-imidazole-2-thione
CID 61882590
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-imidazole-2-thione
CID 62844350
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione (CID 43148451) is 3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione is COCC(C)n1cc[nH]c1=S.
What is the InChIKey of 3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione?
The InChIKey is ORPCOVZPQXRABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-6(5-10-2)9-4-3-8-7(9)11/h3-4,6H,5H2,1-2H3,(H,8,11).
What are the key properties of 3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione?
3-(1-methoxypropan-2-yl)-1H-imidazole-2-thione has a molecular weight of 172.25 g/mol, XLogP of 1.75, 3 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)-1H-imidazole-2-thione is sourced from PubChem (CID 43148451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).