1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol

C19H17Cl3N2S — CID 122613849

IUPAC1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol
SMILESSC(CC(Cn1ccnc1)c1c(Cl)cccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl3N2S/c20-15-6-4-13(5-7-15)18(25)10-14(11-24-9-8-23-12-24)19-16(21)2-1-3-17(19)22/h1-9,12,14,18,25H,10-11H2
InChIKeyLTQZBEATVZOFGR-UHFFFAOYSA-N
MW411.79 g/mol
LogP6.69
Rot. Bonds6

About 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol

1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol (PubChem CID 122613849) has the molecular formula C19H17Cl3N2S and a molecular weight of 411.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol
PubChem CID122613849
Molecular FormulaC19H17Cl3N2S
Molecular Weight411.79 g/mol
Exact Mass410.02
IUPAC Name1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol
SMILESSC(CC(Cn1ccnc1)c1c(Cl)cccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl3N2S/c20-15-6-4-13(5-7-15)18(25)10-14(11-24-9-8-23-12-24)19-16(21)2-1-3-17(19)22/h1-9,12,14,18,25H,10-11H2
InChIKeyLTQZBEATVZOFGR-UHFFFAOYSA-N
XLogP6.69
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.79
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-dichlorophenyl)-2-imidazol-1-ylethanol
CID 12760610
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate
CID 88823753
1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]imidazole
CID 21443191
1-[3-(2-chlorophenyl)-2-phenylpropyl]imidazole
CID 71393269
2-(4-chlorophenyl)-3-imidazol-1-yl-1-naphthalen-1-ylpropan-1-amine
CID 21146658
1-[4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butyl]imidazole
CID 3006905
1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbut-3-enyl]imidazole
CID 54092527
1-(2-chloro-6-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 75483187
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[2-(2,6-dichlorophenyl)sulfanylpropyl]imidazole
CID 71193176
(3S)-3-(3,4-dichlorophenyl)-4-imidazol-1-ylbutanal
CID 54433379
1-[2-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enoxy]ethyl]imidazole
CID 6476079

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol (CID 122613849) is 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol is SC(CC(Cn1ccnc1)c1c(Cl)cccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol?
The InChIKey is LTQZBEATVZOFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2S/c20-15-6-4-13(5-7-15)18(25)10-14(11-24-9-8-23-12-24)19-16(21)2-1-3-17(19)22/h1-9,12,14,18,25H,10-11H2.
What are the key properties of 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol?
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol has a molecular weight of 411.79 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-4-imidazol-1-ylbutane-1-thiol is sourced from PubChem (CID 122613849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).