2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole

C12H15ClN2OS — CID 654131

IUPAC2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(CSC2=NCCN2)cc1Cl
InChIInChI=1S/C12H15ClN2OS/c1-2-16-11-4-3-9(7-10(11)13)8-17-12-14-5-6-15-12/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyIXNYIUDJUMNABT-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.93
Rot. Bonds4

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

2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole (PubChem CID 654131) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
PubChem CID654131
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESCCOc1ccc(CSC2=NCCN2)cc1Cl
InChIInChI=1S/C12H15ClN2OS/c1-2-16-11-4-3-9(7-10(11)13)8-17-12-14-5-6-15-12/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyIXNYIUDJUMNABT-UHFFFAOYSA-N
XLogP2.93
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,4-dichlorophenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82240126
3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120972793
4-[2-(3-chloro-4-ethoxyphenyl)ethyl]piperidine
CID 116925686
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]piperazine
CID 95472670
2-[[2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 51062702
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 122096000
[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-ethoxyphenyl)methanone
CID 3390283
2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol
CID 2806899
2-chloro-4-[2-[1-(3-chloro-4-ethoxyphenyl)-2-methylpropan-2-yl]oxy-2-methylpropyl]-1-ethoxybenzene
CID 57051118
N-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 114399974

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole (CID 654131) is 2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole is CCOc1ccc(CSC2=NCCN2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The InChIKey is IXNYIUDJUMNABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-2-16-11-4-3-9(7-10(11)13)8-17-12-14-5-6-15-12/h3-4,7H,2,5-6,8H2,1H3,(H,14,15).
What are the key properties of 2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole has a molecular weight of 270.78 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 654131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).