1-methyl-2-prop-2-ynylsulfanylimidazole

C7H8N2S — CID 3050298

IUPAC1-methyl-2-prop-2-ynylsulfanylimidazole
SMILESC#CCSc1nccn1C
InChIInChI=1S/C7H8N2S/c1-3-6-10-7-8-4-5-9(7)2/h1,4-5H,6H2,2H3
InChIKeyNAKIMPZUFZRNFL-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.15
Rot. Bonds2

About 1-methyl-2-prop-2-ynylsulfanylimidazole

1-methyl-2-prop-2-ynylsulfanylimidazole (PubChem CID 3050298) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 1-methyl-2-prop-2-ynylsulfanylimidazole.

Molecular Properties

Compound Name1-methyl-2-prop-2-ynylsulfanylimidazole
PubChem CID3050298
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name1-methyl-2-prop-2-ynylsulfanylimidazole
SMILESC#CCSc1nccn1C
InChIInChI=1S/C7H8N2S/c1-3-6-10-7-8-4-5-9(7)2/h1,4-5H,6H2,2H3
InChIKeyNAKIMPZUFZRNFL-UHFFFAOYSA-N
XLogP1.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methimazole methyl sulfide
CID 581856
1,3-dimethyl-2-[(2-oxopropyl)sulfanyl]-1H-imidazol-3-ium chloride
CID 196876
3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanenitrile
CID 658702
3-methyl-1-((methylsulfanyl)methanethioyl)-1H-imidazol-3-ium iodide
CID 10924556
1-Subsituted 1H-imidazole, 15
CID 45087073
1,3-Dimethyl-2-((2-oxopropyl)thio)imidazolium
CID 196877
1-Methyl-2-methylsulfinyl-imidazole
CID 3009058
Allyl imidazole-1-carbodithioate
CID 76313516
Butyl imidazole-1-carbodithioate
CID 76324392
Imidazole, 1-methyl-2-(prop-2-ynyl)thio-, hydrobromide
CID 3050297
3-Imidazol-1-ylpropyl thiocyanate
CID 44385900
Butyl 2-methylimidazole-1-carbodithioate
CID 76324394

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-prop-2-ynylsulfanylimidazole?
The IUPAC name of 1-methyl-2-prop-2-ynylsulfanylimidazole (CID 3050298) is 1-methyl-2-prop-2-ynylsulfanylimidazole.
What is the SMILES notation for 1-methyl-2-prop-2-ynylsulfanylimidazole?
The canonical SMILES for 1-methyl-2-prop-2-ynylsulfanylimidazole is C#CCSc1nccn1C.
What is the InChIKey of 1-methyl-2-prop-2-ynylsulfanylimidazole?
The InChIKey is NAKIMPZUFZRNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c1-3-6-10-7-8-4-5-9(7)2/h1,4-5H,6H2,2H3.
What are the key properties of 1-methyl-2-prop-2-ynylsulfanylimidazole?
1-methyl-2-prop-2-ynylsulfanylimidazole has a molecular weight of 152.22 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-prop-2-ynylsulfanylimidazole is sourced from PubChem (CID 3050298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).