1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride

C12H14BrClN2O2S — CID 3074640

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride
SMILESCOc1ccc(C(=O)CSC2=NCCN2)cc1Br.Cl
InChIInChI=1S/C12H13BrN2O2S.ClH/c1-17-11-3-2-8(6-9(11)13)10(16)7-18-12-14-4-5-15-12;/h2-3,6H,4-5,7H2,1H3,(H,14,15);1H
InChIKeyBOAIJWPVMGQYCO-UHFFFAOYSA-N
MW365.68 g/mol
LogP2.75
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride

1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride (PubChem CID 3074640) has the molecular formula C12H14BrClN2O2S and a molecular weight of 365.68 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride
PubChem CID3074640
Molecular FormulaC12H14BrClN2O2S
Molecular Weight365.68 g/mol
Exact Mass363.96
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride
SMILESCOc1ccc(C(=O)CSC2=NCCN2)cc1Br.Cl
InChIInChI=1S/C12H13BrN2O2S.ClH/c1-17-11-3-2-8(6-9(11)13)10(16)7-18-12-14-4-5-15-12;/h2-3,6H,4-5,7H2,1H3,(H,14,15);1H
InChIKeyBOAIJWPVMGQYCO-UHFFFAOYSA-N
XLogP2.75
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.68
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
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1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
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ethyl 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
CID 43801783
1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
CID 62050465
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CID 30134136
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1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
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CID 43161744

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride (CID 3074640) is 1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride is COc1ccc(C(=O)CSC2=NCCN2)cc1Br.Cl.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride?
The InChIKey is BOAIJWPVMGQYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S.ClH/c1-17-11-3-2-8(6-9(11)13)10(16)7-18-12-14-4-5-15-12;/h2-3,6H,4-5,7H2,1H3,(H,14,15);1H.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride?
1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride has a molecular weight of 365.68 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride is sourced from PubChem (CID 3074640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).