O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate

C20H18Cl2N2OS2 — CID 88824618

IUPACO-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
SMILESCc1ccc(COC(=S)SC(c2ccc(Cl)cc2)C(Cl)n2ccnc2)cc1
InChIInChI=1S/C20H18Cl2N2OS2/c1-14-2-4-15(5-3-14)12-25-20(26)27-18(16-6-8-17(21)9-7-16)19(22)24-11-10-23-13-24/h2-11,13,18-19H,12H2,1H3
InChIKeyANEDEHQMFKQYQZ-UHFFFAOYSA-N
MW437.42 g/mol
LogP6.56
Rot. Bonds6

About O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate

O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate (PubChem CID 88824618) has the molecular formula C20H18Cl2N2OS2 and a molecular weight of 437.42 g/mol. Its IUPAC name is O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
PubChem CID88824618
Molecular FormulaC20H18Cl2N2OS2
Molecular Weight437.42 g/mol
Exact Mass436.02
IUPAC NameO-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
SMILESCc1ccc(COC(=S)SC(c2ccc(Cl)cc2)C(Cl)n2ccnc2)cc1
InChIInChI=1S/C20H18Cl2N2OS2/c1-14-2-4-15(5-3-14)12-25-20(26)27-18(16-6-8-17(21)9-7-16)19(22)24-11-10-23-13-24/h2-11,13,18-19H,12H2,1H3
InChIKeyANEDEHQMFKQYQZ-UHFFFAOYSA-N
XLogP6.56
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824541
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate
CID 88825112
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate
CID 88823868
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate
CID 88824377
propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate
CID 88823445
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid
CID 88824801
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
CID 88824708
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethoxy]-ethoxymethanethione
CID 88824443
1-[1-chloro-2-(4-chlorophenyl)-2-phenylsulfanylethyl]imidazole
CID 70637358
1-[1-chloro-2-(4-chlorophenyl)-2-(3-chlorophenyl)sulfanylethyl]imidazole
CID 70636344
1-[1-chloro-2-(4-chlorophenyl)-2-thiophen-2-ylsulfanylethyl]imidazole
CID 70620777
[4-[(4-methylphenyl)methoxy]phenyl]methyl imidazole-1-carboxylate
CID 51341654

Frequently Asked Questions

What is the IUPAC name of O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
The IUPAC name of O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate (CID 88824618) is O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate.
What is the SMILES notation for O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
The canonical SMILES for O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate is Cc1ccc(COC(=S)SC(c2ccc(Cl)cc2)C(Cl)n2ccnc2)cc1.
What is the InChIKey of O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
The InChIKey is ANEDEHQMFKQYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2OS2/c1-14-2-4-15(5-3-14)12-25-20(26)27-18(16-6-8-17(21)9-7-16)19(22)24-11-10-23-13-24/h2-11,13,18-19H,12H2,1H3.
What are the key properties of O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate?
O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate has a molecular weight of 437.42 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate is sourced from PubChem (CID 88824618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).