2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole

C11H13BrN2OS — CID 843833

IUPAC2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESCOc1ccc(CSC2=NCCN2)cc1Br
InChIInChI=1S/C11H13BrN2OS/c1-15-10-3-2-8(6-9(10)12)7-16-11-13-4-5-14-11/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyAJOVEOLUBHGHLE-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.65
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole

2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole (PubChem CID 843833) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
PubChem CID843833
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESCOc1ccc(CSC2=NCCN2)cc1Br
InChIInChI=1S/C11H13BrN2OS/c1-15-10-3-2-8(6-9(10)12)7-16-11-13-4-5-14-11/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyAJOVEOLUBHGHLE-UHFFFAOYSA-N
XLogP2.65
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone;hydrochloride
CID 3074640
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 60672064
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol
CID 54970698
2-bromo-4-[(3-bromophenyl)sulfanylmethyl]-1-methoxybenzene
CID 63458320
2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene
CID 60675101
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 8594550
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889899
2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
CID 55027647
2-bromo-1-methoxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754272
2-[[2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 51062702
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline
CID 60675179

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole (CID 843833) is 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole is COc1ccc(CSC2=NCCN2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The InChIKey is AJOVEOLUBHGHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-15-10-3-2-8(6-9(10)12)7-16-11-13-4-5-14-11/h2-3,6H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole has a molecular weight of 301.21 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 843833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).