1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole

C14H16N2S — CID 134042123

IUPAC1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole
SMILESC=CCSc1nccn1-c1ccc(C)c(C)c1
InChIInChI=1S/C14H16N2S/c1-4-9-17-14-15-7-8-16(14)13-6-5-11(2)12(3)10-13/h4-8,10H,1,9H2,2-3H3
InChIKeyWQWBAHCGIPRNFZ-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.77
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole

1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole (PubChem CID 134042123) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole
PubChem CID134042123
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole
SMILESC=CCSc1nccn1-c1ccc(C)c(C)c1
InChIInChI=1S/C14H16N2S/c1-4-9-17-14-15-7-8-16(14)13-6-5-11(2)12(3)10-13/h4-8,10H,1,9H2,2-3H3
InChIKeyWQWBAHCGIPRNFZ-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18139087
tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate
CID 134058214
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-propylacetamide
CID 40657989
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46677215
1-(3,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 33297170
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 30802029
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 18161956
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,2-oxazol-3-yl)acetamide
CID 17470138
2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione
CID 16601770
methyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 40657969
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 30802040
3-(N-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide
CID 27320070

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole (CID 134042123) is 1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole is C=CCSc1nccn1-c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole?
The InChIKey is WQWBAHCGIPRNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-4-9-17-14-15-7-8-16(14)13-6-5-11(2)12(3)10-13/h4-8,10H,1,9H2,2-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole?
1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole has a molecular weight of 244.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-prop-2-enylsulfanylimidazole is sourced from PubChem (CID 134042123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).