1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea

C22H15Cl4N3O2S — CID 71835040

IUPAC1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea
SMILESO=C1C(Cl)C(c2ccc(Cl)cc2)N1NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C22H15Cl4N3O2S/c23-13-3-1-12(2-4-13)20-19(26)21(30)29(20)28-22(32)27-15-7-10-18(17(25)11-15)31-16-8-5-14(24)6-9-16/h1-11,19-20H,(H2,27,28,32)
InChIKeyWJKKYFPXMIWPPL-UHFFFAOYSA-N
MW527.26 g/mol
LogP6.83
Rot. Bonds5

About 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea

1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea (PubChem CID 71835040) has the molecular formula C22H15Cl4N3O2S and a molecular weight of 527.26 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea.

Molecular Properties

Compound Name1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea
PubChem CID71835040
Molecular FormulaC22H15Cl4N3O2S
Molecular Weight527.26 g/mol
Exact Mass524.96
IUPAC Name1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea
SMILESO=C1C(Cl)C(c2ccc(Cl)cc2)N1NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C22H15Cl4N3O2S/c23-13-3-1-12(2-4-13)20-19(26)21(30)29(20)28-22(32)27-15-7-10-18(17(25)11-15)31-16-8-5-14(24)6-9-16/h1-11,19-20H,(H2,27,28,32)
InChIKeyWJKKYFPXMIWPPL-UHFFFAOYSA-N
XLogP6.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.26
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[3-chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-2-(4-chlorophenyl)acetamide
CID 25023378
4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid
CID 3746788
3-chloro-4-(4-chlorophenoxy)-N-methylaniline
CID 153365322
N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxybenzamide
CID 12598084
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
CID 171042274
CID 171042274
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53489432
N-[3-chloro-4-(4-methylphenoxy)phenyl]carbamate
CID 23451831
[3-chloro-4-(3-chlorophenoxy)phenyl]thiourea
CID 169357493
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1,3-bis[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]thiourea
CID 14145607
(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 25251032

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea?
The IUPAC name of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea (CID 71835040) is 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea.
What is the SMILES notation for 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea?
The canonical SMILES for 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea is O=C1C(Cl)C(c2ccc(Cl)cc2)N1NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea?
The InChIKey is WJKKYFPXMIWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl4N3O2S/c23-13-3-1-12(2-4-13)20-19(26)21(30)29(20)28-22(32)27-15-7-10-18(17(25)11-15)31-16-8-5-14(24)6-9-16/h1-11,19-20H,(H2,27,28,32).
What are the key properties of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea?
1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea has a molecular weight of 527.26 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-3-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]thiourea is sourced from PubChem (CID 71835040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).