1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride

C19H19Cl3N2S2 — CID 13320313

IUPAC1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
SMILESCl.Clc1ccc(CSC(Cn2ccnc2)SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18Cl2N2S2.ClH/c20-17-5-1-15(2-6-17)12-24-19(11-23-10-9-22-14-23)25-13-16-3-7-18(21)8-4-16;/h1-10,14,19H,11-13H2;1H
InChIKeyGNWHDUDZWRHFAJ-UHFFFAOYSA-N
MW445.87 g/mol
LogP6.80
Rot. Bonds8

About 1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride

1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride (PubChem CID 13320313) has the molecular formula C19H19Cl3N2S2 and a molecular weight of 445.87 g/mol. Its IUPAC name is 1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
PubChem CID13320313
Molecular FormulaC19H19Cl3N2S2
Molecular Weight445.87 g/mol
Exact Mass444.01
IUPAC Name1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride
SMILESCl.Clc1ccc(CSC(Cn2ccnc2)SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18Cl2N2S2.ClH/c20-17-5-1-15(2-6-17)12-24-19(11-23-10-9-22-14-23)25-13-16-3-7-18(21)8-4-16;/h1-10,14,19H,11-13H2;1H
InChIKeyGNWHDUDZWRHFAJ-UHFFFAOYSA-N
XLogP6.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2,2-bis[(4-methoxyphenyl)methylsulfanyl]ethyl]imidazole
CID 13320333
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
1-[2-(2-tert-butylcyclohexyl)-2-[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21415254
bis(1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole);nitric acid
CID 135290396
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-imidazole
CID 159216337
1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]imidazole
CID 21443191
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
CID 70638499
1-[2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylsulfanylpropyl]imidazole
CID 21423798
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
1-[4-(4-chlorophenyl)-2-(2,3,6-trichlorophenyl)sulfanylbutyl]imidazole
CID 162180732

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride?
The IUPAC name of 1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride (CID 13320313) is 1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride?
The canonical SMILES for 1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride is Cl.Clc1ccc(CSC(Cn2ccnc2)SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride?
The InChIKey is GNWHDUDZWRHFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2S2.ClH/c20-17-5-1-15(2-6-17)12-24-19(11-23-10-9-22-14-23)25-13-16-3-7-18(21)8-4-16;/h1-10,14,19H,11-13H2;1H.
What are the key properties of 1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride?
1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride has a molecular weight of 445.87 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis[(4-chlorophenyl)methylsulfanyl]ethyl]imidazole;hydrochloride is sourced from PubChem (CID 13320313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).