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

C19H14Cl4N2OS — CID 54353590

IUPACO-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
SMILESS=C(Cc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl4N2OS/c20-13-2-1-12(16(22)8-13)7-19(27)26-18(10-25-6-5-24-11-25)15-4-3-14(21)9-17(15)23/h1-6,8-9,11,18H,7,10H2
InChIKeyUHNIGRLKVAHREZ-UHFFFAOYSA-N
MW460.21 g/mol
LogP6.82
Rot. Bonds6

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

O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate (PubChem CID 54353590) has the molecular formula C19H14Cl4N2OS and a molecular weight of 460.21 g/mol. Its IUPAC name is O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate.

Molecular Properties

Compound NameO-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
PubChem CID54353590
Molecular FormulaC19H14Cl4N2OS
Molecular Weight460.21 g/mol
Exact Mass457.96
IUPAC NameO-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
SMILESS=C(Cc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl4N2OS/c20-13-2-1-12(16(22)8-13)7-19(27)26-18(10-25-6-5-24-11-25)15-4-3-14(21)9-17(15)23/h1-6,8-9,11,18H,7,10H2
InChIKeyUHNIGRLKVAHREZ-UHFFFAOYSA-N
XLogP6.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.21
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
CID 140542063
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzoate;hydrochloride
CID 155545468
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3,4-dichlorobenzoate
CID 21422347
tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)
CID 173294934
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
CID 54137183
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole
CID 3760
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
CID 154775836
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[2-(2,4-dichlorophenyl)-2-(2-methylprop-2-enoxy)ethyl]imidazole
CID 3009144
1-[2-(2,4-dichlorophenyl)-2-prop-1-enoxyethyl]imidazole
CID 54337740
2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]isoindole-1,3-dione
CID 10949425

Frequently Asked Questions

What is the IUPAC name of O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate?
The IUPAC name of O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate (CID 54353590) is O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate.
What is the SMILES notation for O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate?
The canonical SMILES for O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate is S=C(Cc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate?
The InChIKey is UHNIGRLKVAHREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl4N2OS/c20-13-2-1-12(16(22)8-13)7-19(27)26-18(10-25-6-5-24-11-25)15-4-3-14(21)9-17(15)23/h1-6,8-9,11,18H,7,10H2.
What are the key properties of O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate?
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate has a molecular weight of 460.21 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate is sourced from PubChem (CID 54353590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).