[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate

C18H13Cl2FN2S2 — CID 88824377

IUPAC[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate
SMILESFc1ccc(C(=S)SC(c2ccc(Cl)cc2)C(Cl)n2ccnc2)cc1
InChIInChI=1S/C18H13Cl2FN2S2/c19-14-5-1-12(2-6-14)16(17(20)23-10-9-22-11-23)25-18(24)13-3-7-15(21)8-4-13/h1-11,16-17H
InChIKeyUVGHTUWDHCUYEG-UHFFFAOYSA-N
MW411.35 g/mol
LogP6.26
Rot. Bonds5

About [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate

[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate (PubChem CID 88824377) has the molecular formula C18H13Cl2FN2S2 and a molecular weight of 411.35 g/mol. Its IUPAC name is [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate.

Molecular Properties

Compound Name[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate
PubChem CID88824377
Molecular FormulaC18H13Cl2FN2S2
Molecular Weight411.35 g/mol
Exact Mass409.99
IUPAC Name[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate
SMILESFc1ccc(C(=S)SC(c2ccc(Cl)cc2)C(Cl)n2ccnc2)cc1
InChIInChI=1S/C18H13Cl2FN2S2/c19-14-5-1-12(2-6-14)16(17(20)23-10-9-22-11-23)25-18(24)13-3-7-15(21)8-4-13/h1-11,16-17H
InChIKeyUVGHTUWDHCUYEG-UHFFFAOYSA-N
XLogP6.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate?
The IUPAC name of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate (CID 88824377) is [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate.
What is the SMILES notation for [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate?
The canonical SMILES for [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate is Fc1ccc(C(=S)SC(c2ccc(Cl)cc2)C(Cl)n2ccnc2)cc1.
What is the InChIKey of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate?
The InChIKey is UVGHTUWDHCUYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN2S2/c19-14-5-1-12(2-6-14)16(17(20)23-10-9-22-11-23)25-18(24)13-3-7-15(21)8-4-13/h1-11,16-17H.
What are the key properties of [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate?
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate has a molecular weight of 411.35 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate is sourced from PubChem (CID 88824377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).