4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione

C13H16N2OS — CID 116879627

IUPAC4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione
SMILESCOc1cc(C)c(-c2c[nH]c(=S)[nH]2)c(C)c1C
InChIInChI=1S/C13H16N2OS/c1-7-5-11(16-4)8(2)9(3)12(7)10-6-14-13(17)15-10/h5-6H,1-4H3,(H2,14,15,17)
InChIKeyXTFZDBUVBJOEMT-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.67
Rot. Bonds2

About 4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione

4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione (PubChem CID 116879627) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione
PubChem CID116879627
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione
SMILESCOc1cc(C)c(-c2c[nH]c(=S)[nH]2)c(C)c1C
InChIInChI=1S/C13H16N2OS/c1-7-5-11(16-4)8(2)9(3)12(7)10-6-14-13(17)15-10/h5-6H,1-4H3,(H2,14,15,17)
InChIKeyXTFZDBUVBJOEMT-UHFFFAOYSA-N
XLogP3.67
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazol-2-one
CID 116879765
4-(2-methoxy-4,6-dimethylphenyl)-1,3-dihydroimidazole-2-thione
CID 116879602
5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828197
4-(2,4-dimethoxy-6-methylphenyl)-1,3-dihydroimidazol-2-one
CID 116879754
4-(3-methoxyphenyl)-1,3-dihydroimidazole-2-thione
CID 25124592
1,2,3-trimethoxy-5-methyl-4-(2,3,4-trimethoxy-6-methylphenyl)benzene
CID 20758550
5-(4-methoxy-2,3,6-trimethylphenyl)-3-methyl-1,2-oxazole
CID 116869004
2-(4-methoxy-2,3,6-trimethylphenyl)-4,5-dimethyl-1,3-thiazole
CID 116887692
N-ethyl-4-methoxy-N,2,3,6-tetramethylaniline
CID 115259372
4-(2-methoxy-3,4,6-trimethylphenyl)-3H-1,3-thiazole-2-thione
CID 116966067
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2-(2,4-dimethoxy-3,5-dimethylphenyl)-4-(2,4-dimethoxy-3,6-dimethylphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazine
CID 90444910

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione (CID 116879627) is 4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione is COc1cc(C)c(-c2c[nH]c(=S)[nH]2)c(C)c1C.
What is the InChIKey of 4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is XTFZDBUVBJOEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-7-5-11(16-4)8(2)9(3)12(7)10-6-14-13(17)15-10/h5-6H,1-4H3,(H2,14,15,17).
What are the key properties of 4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione?
4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 248.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 116879627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).