1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

C12H13ClN2OS — CID 3249369

IUPAC1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCC(=O)N1CCN=C1SCc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2OS/c1-9(16)15-7-6-14-12(15)17-8-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3
InChIKeySHEJJHHIVQJUAG-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.79
Rot. Bonds2

About 1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 3249369) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID3249369
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCC(=O)N1CCN=C1SCc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2OS/c1-9(16)15-7-6-14-12(15)17-8-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3
InChIKeySHEJJHHIVQJUAG-UHFFFAOYSA-N
XLogP2.79
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Imidazoline, 1-acetyl-2-((p-fluorobenzyl)thio)-
CID 43541
(5Z)-5-(4-chlorobenzylidene)-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
CID 1933974
(5Z)-5-[(4-chlorophenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 2410243
1-(2-((3-chlorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)ethanone
CID 3467552
1-(2-((4-chlorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)propan-1-one
CID 3241414
1-(2-Benzylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
CID 3609825
1-[2-[(2-Fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4101503
1-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4612415
(2-((2-chlorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(cyclopropyl)methanone
CID 5085871
(2Z)-2-[(4-chlorophenyl)methylidene]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 6289697
3-Allyl-2-[(Z)-allylimino]-5-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-thiazolidin-4-one
CID 1880481
1-[2-[(3-Fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4092915

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 3249369) is 1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is CC(=O)N1CCN=C1SCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is SHEJJHHIVQJUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-9(16)15-7-6-14-12(15)17-8-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 268.77 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 3249369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).