3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione

C13H16N2O2S — CID 81335393

IUPAC3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(Cn2cc(C)[nH]c2=S)c(OC)c1
InChIInChI=1S/C13H16N2O2S/c1-9-7-15(13(18)14-9)8-10-4-5-11(16-2)6-12(10)17-3/h4-7H,8H2,1-3H3,(H,14,18)
InChIKeyLWQJXSNCWLPDDZ-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.92
Rot. Bonds4

About 3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione

3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione (PubChem CID 81335393) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione
PubChem CID81335393
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione
SMILESCOc1ccc(Cn2cc(C)[nH]c2=S)c(OC)c1
InChIInChI=1S/C13H16N2O2S/c1-9-7-15(13(18)14-9)8-10-4-5-11(16-2)6-12(10)17-3/h4-7H,8H2,1-3H3,(H,14,18)
InChIKeyLWQJXSNCWLPDDZ-UHFFFAOYSA-N
XLogP2.92
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[(2,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 82484405
1-[(2,4-dimethoxyphenyl)methyl]-2H-tetrazole-5-thione
CID 63363129
1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 11536981
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367
1-(iodomethyl)-2,4-dimethoxybenzene
CID 91883521
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
1-[3-[(2,4-dimethoxyphenyl)methyl]imidazol-4-yl]-N-methylmethanamine
CID 66149526
2-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroisoindole
CID 70790411
1-[(2,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
CID 63362760
1-[(2,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
CID 174871895
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione (CID 81335393) is 3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione is COc1ccc(Cn2cc(C)[nH]c2=S)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione?
The InChIKey is LWQJXSNCWLPDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-7-15(13(18)14-9)8-10-4-5-11(16-2)6-12(10)17-3/h4-7H,8H2,1-3H3,(H,14,18).
What are the key properties of 3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione?
3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione has a molecular weight of 264.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).