2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one

C14H16N2OS — CID 134066880

IUPAC2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one
SMILESCc1nc(SC(C)C(=O)c2ccccc2)[nH]c1C
InChIInChI=1S/C14H16N2OS/c1-9-10(2)16-14(15-9)18-11(3)13(17)12-7-5-4-6-8-12/h4-8,11H,1-3H3,(H,15,16)
InChIKeyHDMGAZIQUQOGAX-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.39
Rot. Bonds4

About 2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one

2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one (PubChem CID 134066880) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one
PubChem CID134066880
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one
SMILESCc1nc(SC(C)C(=O)c2ccccc2)[nH]c1C
InChIInChI=1S/C14H16N2OS/c1-9-10(2)16-14(15-9)18-11(3)13(17)12-7-5-4-6-8-12/h4-8,11H,1-3H3,(H,15,16)
InChIKeyHDMGAZIQUQOGAX-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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one
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(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
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2-[(3-methyl-1H-indol-2-yl)sulfanyl]-1-phenylpropan-1-one
CID 10685305
(2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
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2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
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2-naphthalen-2-ylsulfanyl-1-phenylpropan-1-one
CID 43411864
1-phenyl-2-propan-2-ylsulfanylpropan-1-one
CID 60885385
2-[(1-oxo-1-phenylpropan-2-yl)tetrasulfanyl]-1-phenylpropan-1-one
CID 101130768
4-methyl-2-[(1S)-2-oxo-1,2-diphenylethyl]sulfanyl-1H-pyrimidin-6-one
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1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
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2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
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2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one (CID 134066880) is 2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one is Cc1nc(SC(C)C(=O)c2ccccc2)[nH]c1C.
What is the InChIKey of 2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The InChIKey is HDMGAZIQUQOGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9-10(2)16-14(15-9)18-11(3)13(17)12-7-5-4-6-8-12/h4-8,11H,1-3H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-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 2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 134066880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).