1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea

C28H24Cl2N2O2S — CID 58192618

IUPAC1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cc(Cl)c(O)c(CCc2ccccc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H24Cl2N2O2S/c29-22-12-14-24(15-13-22)35-26-9-5-4-8-20(26)10-11-21-16-23(17-25(30)27(21)33)32-28(34)31-18-19-6-2-1-3-7-19/h1-9,12-17,33H,10-11,18H2,(H2,31,32,34)
InChIKeyLHFQZURACRKYOI-UHFFFAOYSA-N
MW523.49 g/mol
LogP7.96
Rot. Bonds8

About 1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea

1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea (PubChem CID 58192618) has the molecular formula C28H24Cl2N2O2S and a molecular weight of 523.49 g/mol. Its IUPAC name is 1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea
PubChem CID58192618
Molecular FormulaC28H24Cl2N2O2S
Molecular Weight523.49 g/mol
Exact Mass522.09
IUPAC Name1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cc(Cl)c(O)c(CCc2ccccc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H24Cl2N2O2S/c29-22-12-14-24(15-13-22)35-26-9-5-4-8-20(26)10-11-21-16-23(17-25(30)27(21)33)32-28(34)31-18-19-6-2-1-3-7-19/h1-9,12-17,33H,10-11,18H2,(H2,31,32,34)
InChIKeyLHFQZURACRKYOI-UHFFFAOYSA-N
XLogP7.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea?
The IUPAC name of 1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea (CID 58192618) is 1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea is O=C(NCc1ccccc1)Nc1cc(Cl)c(O)c(CCc2ccccc2Sc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea?
The InChIKey is LHFQZURACRKYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O2S/c29-22-12-14-24(15-13-22)35-26-9-5-4-8-20(26)10-11-21-16-23(17-25(30)27(21)33)32-28(34)31-18-19-6-2-1-3-7-19/h1-9,12-17,33H,10-11,18H2,(H2,31,32,34).
What are the key properties of 1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea?
1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea has a molecular weight of 523.49 g/mol, XLogP of 7.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-chloro-5-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-hydroxyphenyl]urea is sourced from PubChem (CID 58192618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).