O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate

C18H13Cl3N2OS2 — CID 54050491

IUPACO-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
SMILESS=C(Oc1ccc(Cl)cc1Cl)SC(Cn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl3N2OS2/c19-13-3-1-12(2-4-13)17(10-23-8-7-22-11-23)26-18(25)24-16-6-5-14(20)9-15(16)21/h1-9,11,17H,10H2
InChIKeyLSNZHSXQOZIDBF-UHFFFAOYSA-N
MW443.81 g/mol
LogP6.68
Rot. Bonds5

About O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate

O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate (PubChem CID 54050491) has the molecular formula C18H13Cl3N2OS2 and a molecular weight of 443.81 g/mol. Its IUPAC name is O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
PubChem CID54050491
Molecular FormulaC18H13Cl3N2OS2
Molecular Weight443.81 g/mol
Exact Mass441.95
IUPAC NameO-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
SMILESS=C(Oc1ccc(Cl)cc1Cl)SC(Cn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl3N2OS2/c19-13-3-1-12(2-4-13)17(10-23-8-7-22-11-23)26-18(25)24-16-6-5-14(20)9-15(16)21/h1-9,11,17H,10H2
InChIKeyLSNZHSXQOZIDBF-UHFFFAOYSA-N
XLogP6.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.81
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate
CID 21422277
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate
CID 88823753
1-[4-(2,4-dichlorophenoxy)phenyl]-2-imidazol-1-ylethanol
CID 20525170
S-[2-imidazol-1-yl-1-(2,4,6-trichlorophenyl)ethyl] 2-(4-chlorophenyl)ethanethioate
CID 21422308
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpentanethioate
CID 88823725
1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402393
1-[2-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
CID 140542063
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401

Frequently Asked Questions

What is the IUPAC name of O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
The IUPAC name of O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate (CID 54050491) is O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate.
What is the SMILES notation for O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
The canonical SMILES for O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate is S=C(Oc1ccc(Cl)cc1Cl)SC(Cn1ccnc1)c1ccc(Cl)cc1.
What is the InChIKey of O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
The InChIKey is LSNZHSXQOZIDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2OS2/c19-13-3-1-12(2-4-13)17(10-23-8-7-22-11-23)26-18(25)24-16-6-5-14(20)9-15(16)21/h1-9,11,17H,10H2.
What are the key properties of O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate has a molecular weight of 443.81 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,4-dichlorophenyl) [1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate is sourced from PubChem (CID 54050491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).