1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one

C14H16N2OS — CID 103705523

IUPAC1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)Sc2ncc[nH]2)c1
InChIInChI=1S/C14H16N2OS/c1-9-4-5-10(2)12(8-9)13(17)11(3)18-14-15-6-7-16-14/h4-8,11H,1-3H3,(H,15,16)
InChIKeyYBICDEBODSDOBE-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.39
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one

1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one (PubChem CID 103705523) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
PubChem CID103705523
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)Sc2ncc[nH]2)c1
InChIInChI=1S/C14H16N2OS/c1-9-4-5-10(2)12(8-9)13(17)11(3)18-14-15-6-7-16-14/h4-8,11H,1-3H3,(H,15,16)
InChIKeyYBICDEBODSDOBE-UHFFFAOYSA-N
XLogP3.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 113244398
1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 62268043
1-(4-fluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705487
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
CID 103705497
1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one
CID 102925385
1-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 60626379
1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413973
(2R)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,5-dimethylphenyl)propan-1-one
CID 30834816
2-(2,3-dihydroxypropylsulfanyl)-1-(2,5-dimethylphenyl)propan-1-one
CID 79671514
1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 84602760
N-(3-amino-2-methylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propanamide
CID 107779802
2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one (CID 103705523) is 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one is Cc1ccc(C)c(C(=O)C(C)Sc2ncc[nH]2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one?
The InChIKey is YBICDEBODSDOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9-4-5-10(2)12(8-9)13(17)11(3)18-14-15-6-7-16-14/h4-8,11H,1-3H3,(H,15,16).
What are the key properties of 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one?
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one has a molecular weight of 260.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 103705523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).