1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole

C21H19Cl3N4S — CID 159216337

IUPAC1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole
SMILESClc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.c1c[nH]cn1
InChIInChI=1S/C18H15Cl3N2S.C3H4N2/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;1-2-5-3-4-1/h1-9,12,18H,10-11H2;1-3H,(H,4,5)
InChIKeyKRCSNSCSXYZPMI-UHFFFAOYSA-N
MW465.84 g/mol
LogP6.93
Rot. Bonds6

About 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole

1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole (PubChem CID 159216337) has the molecular formula C21H19Cl3N4S and a molecular weight of 465.84 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole
PubChem CID159216337
Molecular FormulaC21H19Cl3N4S
Molecular Weight465.84 g/mol
Exact Mass464.04
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole
SMILESClc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.c1c[nH]cn1
InChIInChI=1S/C18H15Cl3N2S.C3H4N2/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;1-2-5-3-4-1/h1-9,12,18H,10-11H2;1-3H,(H,4,5)
InChIKeyKRCSNSCSXYZPMI-UHFFFAOYSA-N
XLogP6.93
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.84
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole
CID 21402168
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
CID 13320313
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(3,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21420968
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
1-[2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 51001700
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(2,4-dichlorophenyl)methoxysulfanyl]methanone
CID 21421028

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole (CID 159216337) is 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole is Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.c1c[nH]cn1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole?
The InChIKey is KRCSNSCSXYZPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2S.C3H4N2/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;1-2-5-3-4-1/h1-9,12,18H,10-11H2;1-3H,(H,4,5).
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole?
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole has a molecular weight of 465.84 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole is sourced from PubChem (CID 159216337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).